/env_corr/a1 doubl

Title:	/env_corr/a1 doubl_thf
Browse item:	https://tungsten.ch.uj.edu.pl:443/browse/handle/100/532
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 doubl_thf
Fe	0.000000	0.000000	-0.388217
O	1.067886	-0.906354	-1.665039
O	-1.067886	0.906354	-1.665039
N	-1.411616	-1.359811	-0.434600
N	-1.130675	0.707926	1.109510
N	1.130675	-0.707926	1.109510
N	1.411616	1.359811	-0.434600
C	0.765336	-1.980351	-2.292663
C	-0.381893	-2.720569	-2.112195
C	-1.433009	-2.399482	-1.222485
C	-2.595164	-1.050471	0.352579
C	-2.524651	0.401957	0.770258
C	-0.743884	0.097637	2.391702
C	0.743884	-0.097637	2.391702
C	2.524651	-0.401957	0.770258
C	2.595164	1.050471	0.352579
C	1.433009	2.399482	-1.222485
C	0.381893	2.720569	-2.112195
C	-0.765336	1.980351	-2.292663
C	1.798695	-2.428857	-3.279495
C	-2.618479	-3.319648	-1.224638
C	2.618479	3.319648	-1.224638
C	-1.798695	2.428857	-3.279495
H	-2.658049	-1.708637	1.227835
H	-3.512016	-1.211231	-0.218331
H	-3.189857	0.604292	1.614924
H	-2.807714	1.041732	-0.062865
H	-1.069887	0.717183	3.231254
H	-1.246047	-0.865972	2.482953
H	1.069887	-0.717183	3.231254
H	1.246047	0.865972	2.482953
H	3.189857	-0.604292	1.614924
H	2.807714	-1.041732	-0.062865
H	3.512016	1.211231	-0.218331
H	2.658049	1.708637	1.227835
H	-1.016716	1.727466	1.184739
H	-0.495468	-3.617296	-2.704657
H	0.495468	3.617296	-2.704657
H	1.960683	-1.639241	-4.017483
H	1.508686	-3.345913	-3.789861
H	2.750517	-2.588600	-2.765528
H	-3.487131	-2.821442	-1.665127
H	-2.898535	-3.615702	-0.211173
H	-2.410511	-4.213988	-1.808279
H	2.410511	4.213988	-1.808279
H	3.487131	2.821442	-1.665127
H	2.898535	3.615702	-0.211173
H	-2.750517	2.588600	-2.765528
H	-1.960683	1.639241	-4.017483
H	-1.508686	3.345913	-3.789861
H	1.016716	-1.727466	1.184739
O	0.953850	-3.515465	1.570280
C	-0.296738	-4.019721	2.045791
C	-0.327612	-5.482130	1.649888
C	0.444993	-5.462289	0.336645
C	1.516002	-4.423108	0.610968
H	-0.346242	-3.854820	3.123826
H	0.195786	-6.087339	2.394256
H	0.867797	-6.430647	0.068865
H	2.415350	-4.870847	1.045274
H	1.796410	-3.858487	-0.281110
H	-0.199178	-5.129623	-0.480648
H	-1.343893	-5.864008	1.548655
H	-1.112873	-3.464645	1.567440
O	-0.953850	3.515465	1.570280
C	0.296738	4.019721	2.045791
C	0.327612	5.482130	1.649888
C	-0.444993	5.462289	0.336645
C	-1.516002	4.423108	0.610968
H	0.346242	3.854820	3.123826
H	-0.195786	6.087339	2.394256
H	-0.867797	6.430647	0.068865
H	-2.415350	4.870847	1.045274
H	-1.796410	3.858487	-0.281110
H	0.199178	5.129623	-0.480648
H	1.343893	5.864008	1.548655
H	1.112873	3.464645	1.567440

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	2

Bond distances

Atom1	Atom2	Distance
Fe1	N7	1.960586
Fe1	O2	1.895293
Fe1	N6	2.005684
Fe1	N4	1.960586
Fe1	O3	1.895293
Fe1	N5	2.005684
O2	C8	1.280202
O3	C19	1.280202
N4	C10	1.304659
N4	C11	1.454692
N5	C12	1.466928
N5	H36	1.028644
N5	C13	1.471759
N6	C14	1.471759
N6	C15	1.466928
N6	H51	1.028644
N7	C17	1.304659
N7	C16	1.454692
C8	C20	1.497607
C8	C9	1.377180
C9	C10	1.414046
C9	H37	1.080754
C10	C21	1.500683
C11	C12	1.512936
C11	H24	1.096909
C11	H25	1.091970
C12	H26	1.094029
C12	H27	1.087902
C13	H29	1.090429
C13	H28	1.093144
C13	C14	1.500529
C14	H31	1.090429
C14	H30	1.093144
C15	H32	1.094029
C15	H33	1.087902
C15	C16	1.512936
C16	H35	1.096909
C16	H34	1.091970
C17	C22	1.500683
C17	C18	1.414046
C18	H38	1.080754
C18	C19	1.377180
C19	C23	1.497607
C20	H39	1.092868
C20	H41	1.093455
C20	H40	1.088840
C21	H43	1.092333
C21	H42	1.093982
C21	H44	1.087995
C22	H47	1.092333
C22	H45	1.087995
C22	H46	1.093982
C23	H48	1.093455
C23	H49	1.092868
C23	H50	1.088840
O52	C56	1.435309
O52	C53	1.429809
C53	H64	1.096816
C53	H57	1.091697
C53	C54	1.515365
C54	H63	1.090370
C54	C55	1.523784
C54	H58	1.092844
C55	C56	1.517304
C55	H59	1.090040
C55	H62	1.092515
C56	H60	1.094495
C56	H61	1.092350
O65	C69	1.435309
O65	C66	1.429809
C66	C67	1.515365
C66	H70	1.091697
C66	H77	1.096816
C67	H76	1.090370
C67	C68	1.523784
C67	H71	1.092844
C68	C69	1.517304
C68	H72	1.090040
C68	H75	1.092515
C69	H73	1.094495
C69	H74	1.092350

Solvation input

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

area	1459.74
volume	4015.24
SCREENING CHARGE:
cosmo	-1.045157
correction	0.045459
total	-0.999698

ENERGIES [a.u.]:
Total energy	-2723.3437124523093
Total energy + OC corr.	-2723.3403352032
Dielectric energy	-0.0517407941
Diel. energy + OC corr.	-0.0483635450

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	-43.227262	44.823537	1.596275
μ [Debye]			4.0573

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2208.574699	-2339.719477	-131.144778
yy	8530.169066	-8632.980155	-102.811089
zz	2664.589984	-2802.856465	-138.266481
xy	-14.742758	19.981287	5.238529
xz	-0.000000	0.000000	0.000000
yz	-0.000000	0.000000	0.000000


1/3 trace	-124.074116
Anisotropy	33.728731

Orbitals specifications


Serial	1	2
Label	a	b
Occupied orbitals alpha	70	67
Occupied orbitals beta	69	67
Secondary orbitals alpha	583	581
Secondary orbitals beta	584	581
Number of basis functions	653	648

Final results


Total energy pbe0	-2723.343712452	Eh
Multiplicity (from alpha-beta)	2
<S^2>	0.791	(expected value: 0.750)

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