/env_corr/a1 sext

Title:	/env_corr/a1 sext_acetone
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/535
Program:	TURBOMOLE 7.5.1
Author:	Mariusz, Radon
Formula:	C22H40FeN4O4
Calculation type:	Geometry optimization
Method(s):	U-DFT (pbe0, ri-j, gridsize:m5)

ATOM INFO

Atomic coordinates [Å] (optimized)

71
/env_corr/a1 sext_acetone
Fe	0.000000	0.000000	-0.373391
O	0.700092	-1.359299	-1.588836
O	-0.700092	1.359299	-1.588836
N	-1.801598	-1.112502	-0.335086
N	-1.072577	0.867040	1.341246
N	1.072577	-0.867040	1.341246
N	1.801598	1.112502	-0.335086
C	0.194897	-2.446953	-2.050960
C	-1.066776	-2.907868	-1.753175
C	-2.018097	-2.260197	-0.922398
C	-2.857291	-0.560683	0.497574
C	-2.481735	0.832694	0.962429
C	-0.742265	0.139049	2.568003
C	0.742265	-0.139049	2.568003
C	2.481735	-0.832694	0.962429
C	2.857291	0.560683	0.497574
C	2.018097	2.260197	-0.922398
C	1.066776	2.907868	-1.753175
C	-0.194897	2.446953	-2.050960
C	1.086055	-3.219795	-2.970159
C	-3.326436	-2.967279	-0.736376
C	3.326436	2.967279	-0.736376
C	-1.086055	3.219795	-2.970159
H	-3.032530	-1.213993	1.359437
H	-3.807422	-0.501467	-0.041533
H	-3.135569	1.140642	1.785054
H	-2.610904	1.538992	0.141025
H	-1.034285	0.705340	3.457793
H	-1.289027	-0.806060	2.581746
H	1.034285	-0.705340	3.457793
H	1.289027	0.806060	2.581746
H	3.135569	-1.140642	1.785054
H	2.610904	-1.538992	0.141025
H	3.807422	0.501467	-0.041533
H	3.032530	1.213993	1.359437
H	-0.747543	1.833253	1.438759
H	-1.370358	-3.842672	-2.203450
H	1.370358	3.842672	-2.203450
H	1.328148	-2.603645	-3.840408
H	0.625905	-4.147952	-3.305575
H	2.028585	-3.443631	-2.463568
H	-4.151803	-2.356147	-1.111279
H	-3.519306	-3.143762	0.325164
H	-3.336335	-3.920715	-1.259581
H	3.336335	3.920715	-1.259581
H	4.151803	2.356147	-1.111279
H	3.519306	3.143762	0.325164
H	-2.028585	3.443631	-2.463568
H	-1.328148	2.603645	-3.840408
H	-0.625905	4.147952	-3.305575
H	0.747543	-1.833253	1.438759
C	-0.108338	-4.463104	1.131872
C	0.108338	4.463104	1.131872
C	1.170944	-4.795436	0.430954
C	-1.170944	4.795436	0.430954
C	1.193542	5.489168	1.073549
C	-1.193542	-5.489168	1.073549
H	-1.701941	5.543922	1.028292
H	-0.978036	5.244344	-0.544473
H	-1.803513	3.915612	0.326994
H	1.701941	-5.543922	1.028292
H	0.978036	-5.244344	-0.544473
H	1.803513	-3.915612	0.326994
H	2.035578	5.199784	1.699232
H	1.522114	5.601397	0.036346
H	0.805594	6.462522	1.385007
H	-2.035578	-5.199784	1.699232
H	-1.522114	-5.601397	0.036346
H	-0.805594	-6.462522	1.385007
O	0.253097	3.420477	1.743078
O	-0.253097	-3.420477	1.743078

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	N5	2.200491
Fe1	N6	2.200491
Fe1	N7	2.117755
Fe1	N4	2.117755
Fe1	O2	1.953235
Fe1	O3	1.953235
O2	C8	1.285213
O3	C19	1.285213
N4	C11	1.453380
N4	C10	1.307291
N5	C13	1.464243
N5	C12	1.459592
N5	H36	1.024072
N6	C14	1.464243
N6	C15	1.459592
N6	H51	1.024072
N7	C16	1.453380
N7	C17	1.307291
C8	C20	1.495451
C8	C9	1.375840
C9	C10	1.419394
C9	H37	1.081095
C10	C21	1.498773
C11	C12	1.516124
C11	H24	1.095596
C11	H25	1.094025
C12	H26	1.095008
C12	H27	1.090984
C13	C14	1.510353
C13	H28	1.094389
C13	H29	1.091956
C14	H30	1.094389
C14	H31	1.091956
C15	C16	1.516124
C15	H32	1.095008
C15	H33	1.090984
C16	H35	1.095596
C16	H34	1.094025
C17	C22	1.498773
C17	C18	1.419394
C18	C19	1.375840
C18	H38	1.081095
C19	C23	1.495451
C20	H39	1.093427
C20	H41	1.093206
C20	H40	1.088907
C21	H42	1.093283
C21	H43	1.093257
C21	H44	1.087604
C22	H46	1.093283
C22	H47	1.093257
C22	H45	1.087604
C23	H49	1.093427
C23	H48	1.093206
C23	H50	1.088907
C52	C54	1.496093
C52	C57	1.494616
C52	O71	1.217209
C53	C55	1.496093
C53	C56	1.494616
C53	O70	1.217209
C54	H61	1.094989
C54	H62	1.090958
C54	H63	1.088597
C55	H58	1.094989
C55	H59	1.090958
C55	H60	1.088597
C56	H65	1.093775
C56	H66	1.093127
C56	H64	1.088231
C57	H68	1.093775
C57	H69	1.093127
C57	H67	1.088231

Solvation input

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

area	1457.04
volume	3919.30
SCREENING CHARGE:
cosmo	-1.042403
correction	0.042615
total	-0.999788

ENERGIES [a.u.]:
Total energy	-2644.8343510824748
Total energy + OC corr.	-2644.8305199576
Dielectric energy	-0.0643050972
Diel. energy + OC corr.	-0.0604739724

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	-24.166449	25.166209	0.999760
μ [Debye]			2.5411

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2521.213034	-2638.799006	-117.585972
yy	7600.333160	-7673.599303	-73.266143
zz	2132.159106	-2269.306173	-137.147067
xy	850.515938	-846.486163	4.029775
xz	0.000000	0.000000	0.000000
yz	-0.000000	-0.000000	-0.000000


1/3 trace	-109.333061
Anisotropy	57.118695

Orbitals specifications


Serial	1	2
Label	a	b
Occupied orbitals alpha	67	64
Occupied orbitals beta	64	62
Secondary orbitals alpha	543	541
Secondary orbitals beta	546	543
Number of basis functions	610	605

Final results


Total energy pbe0	-2644.834351082	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