/env_corr/a1 sext

Title:	/env_corr/a1 sext_mecn
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/533
Program:	TURBOMOLE 7.5.1
Author:	Mariusz, Radon
Formula:	C20H34FeN6O2
Calculation type:	Geometry optimization
Method(s):	U-DFT (pbe0, ri-j, gridsize:m5)

ATOM INFO

Atomic coordinates [Å] (optimized)

63
/env_corr/a1 sext_mecn
Fe	0.000000	0.000000	-0.199767
O	0.737178	-1.339881	-1.411059
O	-0.737178	1.339881	-1.411059
N	-1.772402	-1.159158	-0.162072
N	-1.095850	0.839511	1.514599
N	1.095850	-0.839511	1.514599
N	1.772402	1.159158	-0.162072
C	0.258133	-2.434322	-1.883998
C	-1.003478	-2.912469	-1.614712
C	-1.967220	-2.298610	-0.773900
C	-2.839114	-0.642959	0.680373
C	-2.505935	0.762263	1.140867
C	-0.744919	0.122090	2.741216
C	0.744919	-0.122090	2.741216
C	2.505935	-0.762263	1.140867
C	2.839114	0.642959	0.680373
C	1.967220	2.298610	-0.773900
C	1.003478	2.912469	-1.614712
C	-0.258133	2.434322	-1.883998
C	1.184066	-3.201414	-2.773182
C	-3.260364	-3.036868	-0.600074
C	3.260364	3.036868	-0.600074
C	-1.184066	3.201414	-2.773182
H	-2.985989	-1.301665	1.544544
H	-3.795238	-0.614566	0.149888
H	-3.163421	1.050520	1.967638
H	-2.658163	1.466048	0.321611
H	-1.051018	0.679426	3.631502
H	-1.271785	-0.834039	2.752892
H	1.051018	-0.679426	3.631502
H	1.271785	0.834039	2.752892
H	3.163421	-1.050520	1.967638
H	2.658163	-1.466048	0.321611
H	3.795238	0.614566	0.149888
H	2.985989	1.301665	1.544544
H	-0.815602	1.816636	1.612638
H	-1.287890	-3.845802	-2.079947
H	1.287890	3.845802	-2.079947
H	1.498590	-2.567800	-3.606541
H	0.723087	-4.107584	-3.163238
H	2.084792	-3.467262	-2.212675
H	-4.100192	-2.435649	-0.958452
H	-3.446848	-3.241373	0.457874
H	-3.252379	-3.977695	-1.146036
H	3.252379	3.977695	-1.146036
H	4.100192	2.435649	-0.958452
H	3.446848	3.241373	0.457874
H	-2.084792	3.467262	-2.212675
H	-1.498590	2.567800	-3.606541
H	-0.723087	4.107584	-3.163238
H	0.815602	-1.816636	1.612638
N	0.184778	-3.700625	1.843487
C	-0.117258	-4.616637	1.218131
C	-0.492066	-5.774798	0.442272
H	-0.295585	-6.680884	1.017066
H	0.088471	-5.800612	-0.480568
H	-1.553934	-5.728929	0.197919
N	-0.184778	3.700625	1.843487
C	0.117258	4.616637	1.218131
C	0.492066	5.774798	0.442272
H	0.295585	6.680884	1.017066
H	-0.088471	5.800612	-0.480568
H	1.553934	5.728929	0.197919

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	O2	1.950883
Fe1	N6	2.201072
Fe1	N7	2.118130
Fe1	O3	1.950883
Fe1	N5	2.201072
Fe1	N4	2.118130
O2	C8	1.284895
O3	C19	1.284895
N4	C10	1.307914
N4	C11	1.453977
N5	C12	1.460816
N5	H36	1.021236
N5	C13	1.463705
N6	C15	1.460816
N6	H51	1.021236
N6	C14	1.463705
N7	C17	1.307914
N7	C16	1.453977
C8	C20	1.495470
C8	C9	1.375791
C9	C10	1.418657
C9	H37	1.080947
C10	C21	1.499153
C11	H25	1.093797
C11	H24	1.096475
C11	C12	1.515821
C12	H27	1.090718
C12	H26	1.094957
C13	H28	1.094043
C13	H29	1.091745
C13	C14	1.509715
C14	H30	1.094043
C14	H31	1.091745
C15	H33	1.090718
C15	H32	1.094957
C15	C16	1.515821
C16	H34	1.093797
C16	H35	1.096475
C17	C22	1.499153
C17	C18	1.418657
C18	H38	1.080947
C18	C19	1.375791
C19	C23	1.495470
C20	H39	1.093106
C20	H41	1.093687
C20	H40	1.088940
C21	H42	1.093256
C21	H44	1.087794
C21	H43	1.093551
C22	H45	1.087794
C22	H46	1.093256
C22	H47	1.093551
C23	H48	1.093687
C23	H49	1.093106
C23	H50	1.088940
N52	C53	1.149510
C53	C54	1.443529
C54	H57	1.090585
C54	H55	1.090864
C54	H56	1.090561
N58	C59	1.149510
C59	C60	1.443529
C60	H63	1.090585
C60	H61	1.090864
C60	H62	1.090561

Solvation input

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

area	1427.79
volume	3717.45
SCREENING CHARGE:
cosmo	-1.039026
correction	0.039264
total	-0.999761

ENERGIES [a.u.]:
Total energy	-2524.1041509581491
Total energy + OC corr.	-2524.1005715686
Dielectric energy	-0.0706157202
Diel. energy + OC corr.	-0.0670363307

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	-0.171126	0.886141	0.715014
μ [Debye]			1.8174

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2300.312458	-2408.613428	-108.300970
yy	6406.455311	-6458.803426	-52.348115
zz	1976.921414	-2105.141740	-128.220326
xy	894.816565	-879.895052	14.921513
xz	-0.000000	-0.000000	-0.000000
yz	0.000000	-0.000000	-0.000000


1/3 trace	-96.289804
Anisotropy	72.869762

Orbitals specifications


Serial	1	2
Label	a	b
Occupied orbitals alpha	62	59
Occupied orbitals beta	59	57
Secondary orbitals alpha	499	497
Secondary orbitals beta	502	499
Number of basis functions	561	556

Final results


Total energy pbe0	-2524.104150958	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