/env_corr/a1 sext

Title:	/env_corr/a1 sext_thf
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/531
Program:	TURBOMOLE 7.5.1
Author:	Mariusz, Radon
Formula:	C24H44FeN4O4
Calculation type:	Geometry optimization
Method(s):	U-DFT (pbe0, ri-j, gridsize:m5)

ATOM INFO

Atomic coordinates [Å] (optimized)

77
/env_corr/a1 sext_thf
Fe	0.000000	0.000000	-0.692926
O	0.939717	-1.204208	-1.902506
O	-0.939717	1.204208	-1.902506
N	-1.563640	-1.431654	-0.643783
N	-1.215174	0.662410	1.017628
N	1.215174	-0.662410	1.017628
N	1.563640	1.431654	-0.643783
C	0.637198	-2.356607	-2.382473
C	-0.528662	-3.033939	-2.105823
C	-1.579591	-2.581930	-1.268563
C	-2.705429	-1.082229	0.184710
C	-2.594942	0.358826	0.644442
C	-0.755435	0.012075	2.244949
C	0.755435	-0.012075	2.244949
C	2.594942	-0.358826	0.644442
C	2.705429	1.082229	0.184710
C	1.579591	2.581930	-1.268563
C	0.528662	3.033939	-2.105823
C	-0.637198	2.356607	-2.382473
C	1.660583	-2.952926	-3.295157
C	-2.754424	-3.502776	-1.124942
C	2.754424	3.502776	-1.124942
C	-1.660583	2.952926	-3.295157
H	-2.762633	-1.752848	1.051360
H	-3.649520	-1.201327	-0.354786
H	-3.290851	0.542464	1.469934
H	-2.856758	1.027071	-0.176881
H	-1.137854	0.521821	3.134828
H	-1.137285	-1.010524	2.266053
H	1.137854	-0.521821	3.134828
H	1.137285	1.010524	2.266053
H	3.290851	-0.542464	1.469934
H	2.856758	-1.027071	-0.176881
H	3.649520	1.201327	-0.354786
H	2.762633	1.752848	1.051360
H	-1.105808	1.677307	1.120717
H	-0.661652	-3.998436	-2.575052
H	0.661652	3.998436	-2.575052
H	1.820370	-2.284462	-4.145298
H	1.364405	-3.934963	-3.660041
H	2.615320	-3.034741	-2.768379
H	-3.653749	-3.041047	-1.542216
H	-2.966007	-3.709263	-0.072561
H	-2.580207	-4.444551	-1.640247
H	2.580207	4.444551	-1.640247
H	3.653749	3.041047	-1.542216
H	2.966007	3.709263	-0.072561
H	-2.615320	3.034741	-2.768379
H	-1.820370	2.284462	-4.145298
H	-1.364405	3.934963	-3.660041
H	1.105808	-1.677307	1.120717
O	0.971270	-3.480540	1.554103
C	-0.278136	-3.945864	2.066891
C	-0.297975	-5.438765	1.808558
C	0.475334	-5.533584	0.498997
C	1.537154	-4.463360	0.675785
H	-0.336024	-3.681696	3.124634
H	0.229774	-5.967763	2.606014
H	0.906999	-6.518648	0.321593
H	2.442912	-4.862977	1.142578
H	1.810216	-3.977117	-0.263504
H	-0.172628	-5.284104	-0.344493
H	-1.311055	-5.836654	1.743064
H	-1.095987	-3.443742	1.534883
O	-0.971270	3.480540	1.554103
C	0.278136	3.945864	2.066891
C	0.297975	5.438765	1.808558
C	-0.475334	5.533584	0.498997
C	-1.537154	4.463360	0.675785
H	0.336024	3.681696	3.124634
H	-0.229774	5.967763	2.606014
H	-0.906999	6.518648	0.321593
H	-2.442912	4.862977	1.142578
H	-1.810216	3.977117	-0.263504
H	0.172628	5.284104	-0.344493
H	1.311055	5.836654	1.743064
H	1.095987	3.443742	1.534883

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	c2
Symmetry operators:	c2(z)


Charge	1
Multiplicity	6

Bond distances

Atom1	Atom2	Distance
Fe1	N7	2.120617
Fe1	O2	1.948401
Fe1	N6	2.200325
Fe1	N4	2.120617
Fe1	O3	1.948401
Fe1	N5	2.200325
O2	C8	1.284488
O3	C19	1.284488
N4	C10	1.309099
N4	C11	1.453334
N5	C12	1.461230
N5	H36	1.025965
N5	C13	1.463083
N6	C14	1.463083
N6	C15	1.461230
N6	H51	1.025965
N7	C17	1.309099
N7	C16	1.453334
C8	C20	1.495294
C8	C9	1.376424
C9	C10	1.417663
C9	H37	1.080795
C10	C21	1.499606
C11	C12	1.516641
C11	H24	1.097308
C11	H25	1.093868
C12	H26	1.095193
C12	H27	1.090720
C13	H29	1.091770
C13	H28	1.094517
C13	C14	1.511063
C14	H31	1.091770
C14	H30	1.094517
C15	H32	1.095193
C15	H33	1.090720
C15	C16	1.516641
C16	H35	1.097308
C16	H34	1.093868
C17	C22	1.499606
C17	C18	1.417663
C18	H38	1.080795
C18	C19	1.376424
C19	C23	1.495294
C20	H39	1.093214
C20	H41	1.093485
C20	H40	1.088696
C21	H43	1.093119
C21	H42	1.093662
C21	H44	1.087580
C22	H47	1.093119
C22	H45	1.087580
C22	H46	1.093662
C23	H50	1.088696
C23	H48	1.093485
C23	H49	1.093214
O52	C56	1.434434
O52	C53	1.428458
C53	H64	1.097287
C53	H57	1.091767
C53	C54	1.515218
C54	H63	1.090383
C54	C55	1.523794
C54	H58	1.092838
C55	C56	1.517925
C55	H59	1.090026
C55	H62	1.092506
C56	H60	1.094526
C56	H61	1.092364
O65	C69	1.434434
O65	C66	1.428458
C66	C67	1.515218
C66	H70	1.091767
C66	H77	1.097287
C67	H76	1.090383
C67	C68	1.523794
C67	H71	1.092838
C68	C69	1.517925
C68	H72	1.090026
C68	H75	1.092506
C69	H73	1.094526
C69	H74	1.092364

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface	V1.0
A matrix	V1.0

area	1529.90
volume	4160.33
SCREENING CHARGE:
cosmo	-1.044132
correction	0.044459
total	-0.999673

ENERGIES [a.u.]:
Total energy	-2723.3528030074863
Total energy + OC corr.	-2723.3493625503
Dielectric energy	-0.0529500438
Diel. energy + OC corr.	-0.0495095866

RADII [Angstroem]:

JOB |

Electrostatic moments

Charge


1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	0.000000	0.000000	0.000000
y	-0.000000	-0.000000	-0.000000
z	-73.782083	75.107607	1.325524
μ [Debye]			3.3691

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2326.038127	-2456.609992	-130.571865
yy	9041.786738	-9140.322366	-98.535628
zz	2737.533751	-2878.244207	-140.710456
xy	56.853773	-50.818408	6.035365
xz	0.000000	-0.000000	-0.000000
yz	-0.000000	-0.000000	-0.000000


1/3 trace	-123.272650
Anisotropy	39.537206

Orbitals specifications


Serial	1	2
Label	a	b
Occupied orbitals alpha	71	68
Occupied orbitals beta	68	66
Secondary orbitals alpha	582	580
Secondary orbitals beta	585	582
Number of basis functions	653	648

Final results


Total energy pbe0	-2723.352803007	Eh
Multiplicity (from alpha-beta)	6
<S^2>	8.760	(expected value: 8.750)

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Symmetry

Bond distances

Solvation input

JOB |

Electrostatic moments

Charge

Dipole moment

Quadrupole moment

Orbitals specifications

Final results