/env_corr/a1 doubl

Title:	/env_corr/a1 doubl_mecn
Browse item:	https://tungsten.ch.uj.edu.pl:443/browse/handle/100/534
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 doubl_mecn
Fe	0.000000	0.000000	0.111379
O	0.857918	-1.111391	-1.165192
O	-0.857918	1.111391	-1.165192
N	-1.659764	-1.041422	0.064743
N	-0.962538	0.920399	1.615415
N	0.962538	-0.920399	1.615415
N	1.659764	1.041422	0.064743
C	0.341758	-2.105546	-1.786906
C	-0.932753	-2.591855	-1.605637
C	-1.891968	-2.064176	-0.708668
C	-2.748901	-0.507443	0.868540
C	-2.390161	0.903618	1.278161
C	-0.707926	0.246036	2.899741
C	0.707926	-0.246036	2.899741
C	2.390161	-0.903618	1.278161
C	2.748901	0.507443	0.868540
C	1.891968	2.064176	-0.708668
C	0.932753	2.591855	-1.605637
C	-0.341758	2.105546	-1.786906
C	1.264228	-2.770421	-2.761795
C	-3.228786	-2.744259	-0.678449
C	3.228786	2.744259	-0.678449
C	-1.264228	2.770421	-2.761795
H	-2.923360	-1.141161	1.745513
H	-3.687424	-0.486521	0.310750
H	-2.998459	1.237227	2.123763
H	-2.538956	1.585580	0.443675
H	-0.901018	0.920711	3.737260
H	-1.394611	-0.595780	2.988593
H	0.901018	-0.920711	3.737260
H	1.394611	0.595780	2.988593
H	2.998459	-1.237227	2.123763
H	2.538956	-1.585580	0.443675
H	3.687424	0.486521	0.310750
H	2.923360	1.141161	1.745513
H	-0.635629	1.887719	1.678876
H	-1.228962	-3.448705	-2.194321
H	1.228962	3.448705	-2.194321
H	1.613303	-2.036972	-3.493044
H	0.784047	-3.597725	-3.282480
H	2.145821	-3.142720	-2.232249
H	-4.005789	-2.086821	-1.078845
H	-3.517173	-2.998977	0.343952
H	-3.212007	-3.652289	-1.277798
H	3.212007	3.652289	-1.277798
H	4.005789	2.086821	-1.078845
H	3.517173	2.998977	0.343952
H	-2.145821	3.142720	-2.232249
H	-1.613303	2.036972	-3.493044
H	-0.784047	3.597725	-3.282480
H	0.635629	-1.887719	1.678876
N	0.095507	-3.788369	1.782021
C	-0.055311	-4.614405	0.996725
C	-0.240803	-5.662161	0.021337
H	0.046416	-6.621565	0.453841
H	0.378256	-5.460701	-0.853577
H	-1.287596	-5.702802	-0.281506
N	-0.095507	3.788369	1.782021
C	0.055311	4.614405	0.996725
C	0.240803	5.662161	0.021337
H	-0.046416	6.621565	0.453841
H	-0.378256	5.460701	-0.853577
H	1.287596	5.702802	-0.281506

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	1.959987
Fe1	O2	1.897589
Fe1	N6	2.008914
Fe1	N4	1.959987
Fe1	O3	1.897589
Fe1	N5	2.008914
O2	C8	1.281130
O3	C19	1.281130
N4	C11	1.455144
N4	C10	1.303116
N5	C13	1.472782
N5	C12	1.467014
N5	H36	1.023037
N6	C14	1.472782
N6	C15	1.467014
N6	H51	1.023037
N7	C16	1.455144
N7	C17	1.303116
C8	C20	1.497805
C8	C9	1.376130
C9	C10	1.415307
C9	H37	1.080962
C10	C21	1.500170
C11	H24	1.095954
C11	H25	1.091968
C11	C12	1.512473
C12	H27	1.087924
C12	H26	1.093784
C13	H28	1.092662
C13	H29	1.089993
C13	C14	1.498923
C14	H31	1.089993
C14	H30	1.092662
C15	H33	1.087924
C15	H32	1.093784
C15	C16	1.512473
C16	H35	1.095954
C16	H34	1.091968
C17	C22	1.500170
C17	C18	1.415307
C18	H38	1.080962
C18	C19	1.376130
C19	C23	1.497805
C20	H39	1.092944
C20	H41	1.093723
C20	H40	1.089091
C21	H42	1.093744
C21	H44	1.088126
C21	H43	1.092407
C22	H45	1.088126
C22	H46	1.093744
C22	H47	1.092407
C23	H48	1.093723
C23	H49	1.092944
C23	H50	1.089091
N52	C53	1.149684
C53	C54	1.443461
C54	H57	1.090477
C54	H56	1.090548
C54	H55	1.090876
N58	C59	1.149684
C59	C60	1.443461
C60	H63	1.090477
C60	H62	1.090548
C60	H61	1.090876

Solvation input

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

area	1381.72
volume	3649.21
SCREENING CHARGE:
cosmo	-1.039036
correction	0.039348
total	-0.999688

ENERGIES [a.u.]:
Total energy	-2524.0950065487800
Total energy + OC corr.	-2524.0915034063
Dielectric energy	-0.0698786087
Diel. energy + OC corr.	-0.0663754662

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	25.066625	-24.480251	0.586375
μ [Debye]			1.4904

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2177.343212	-2286.519388	-109.176176
yy	5832.162305	-5893.419063	-61.256757
zz	1990.716527	-2114.886415	-124.169888
xy	634.053665	-625.609961	8.443704
xz	0.000000	0.000000	0.000000
yz	0.000000	0.000000	0.000000


1/3 trace	-98.200941
Anisotropy	58.766151

Orbitals specifications


Serial	1	2
Label	a	b
Occupied orbitals alpha	61	58
Occupied orbitals beta	60	58
Secondary orbitals alpha	500	498
Secondary orbitals beta	501	498
Number of basis functions	561	556

Final results


Total energy pbe0	-2524.095006549	Eh
Multiplicity (from alpha-beta)	2
<S^2>	0.793	(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