/env_corr/a2 singl_vac

Title:	/env_corr/a2 singl_vac
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/516
Program:	TURBOMOLE 7.5.0
Author:	Mariusz, Radon
Formula:	C18H20B2FeN12
Calculation type:	Geometry optimization
Method(s):	DFT (pbe0, ri-j, gridsize:m5)

ATOM INFO

Atomic coordinates [Å] (optimized)

53
/env_corr/a2 singl_vac
Fe	0.000000	0.000000	0.000000
N	-1.377043	-0.795036	1.166495
N	1.377043	-0.795036	1.166495
N	0.000000	1.590072	1.166495
N	-1.377043	0.795036	-1.166495
N	1.377043	0.795036	-1.166495
N	0.000000	-1.590072	-1.166495
N	-1.239128	0.715411	-2.498222
N	0.000000	-1.430822	-2.498222
N	-1.239128	-0.715411	2.498222
N	1.239128	-0.715411	2.498222
N	0.000000	1.430822	2.498222
N	1.239128	0.715411	-2.498222
C	-2.274905	-1.313417	3.108014
H	-2.337269	-1.349423	4.184419
C	-3.121395	-1.802138	2.130111
H	-4.047078	-2.336582	2.269442
C	-2.507428	-1.447664	0.924409
H	-2.823995	-1.630434	-0.090125
C	2.274905	-1.313417	3.108014
H	2.337269	-1.349423	4.184419
C	3.121395	-1.802138	2.130111
H	4.047078	-2.336582	2.269442
C	2.507428	-1.447664	0.924409
H	2.823995	-1.630434	-0.090125
C	0.000000	2.626834	3.108014
H	0.000000	2.698846	4.184419
C	0.000000	3.604277	2.130111
H	0.000000	4.673163	2.269442
C	0.000000	2.895328	0.924409
H	0.000000	3.260868	-0.090125
C	0.000000	-2.895328	-0.924409
H	0.000000	-3.260868	0.090125
C	0.000000	-3.604277	-2.130111
H	0.000000	-4.673163	-2.269442
C	0.000000	-2.626834	-3.108014
H	0.000000	-2.698846	-4.184419
C	-2.507428	1.447664	-0.924409
H	-2.823995	1.630434	0.090125
C	-3.121395	1.802138	-2.130111
H	-4.047078	2.336582	-2.269442
C	-2.274905	1.313417	-3.108014
H	-2.337269	1.349423	-4.184419
C	2.507428	1.447664	-0.924409
H	2.823995	1.630434	0.090125
C	3.121395	1.802138	-2.130111
H	4.047078	2.336582	-2.269442
C	2.274905	1.313417	-3.108014
H	2.337269	1.349423	-4.184419
B	0.000000	0.000000	3.062306
H	0.000000	0.000000	4.262511
B	0.000000	0.000000	-3.062306
H	0.000000	0.000000	-4.262511

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

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	d3d
Symmetry operators:	s6(z) c2(x)


Charge	-0
Multiplicity	1

Bond distances

Atom1	Atom2	Distance
Fe1	N6	1.972064
Fe1	N3	1.972064
Fe1	N7	1.972064
Fe1	N5	1.972064
Fe1	N2	1.972064
Fe1	N4	1.972064
N2	C18	1.327517
N2	N10	1.341215
N3	N11	1.341215
N3	C24	1.327517
N4	N12	1.341215
N4	C30	1.327517
N5	N8	1.341215
N5	C38	1.327517
N6	C44	1.327517
N6	N13	1.341215
N7	C32	1.327517
N7	N9	1.341215
N8	C42	1.342495
N8	B52	1.537999
N9	C36	1.342495
N9	B52	1.537999
N10	C14	1.342495
N10	B50	1.537999
N11	B50	1.537999
N11	C20	1.342495
N12	B50	1.537999
N12	C26	1.342495
N13	C48	1.342495
N13	B52	1.537999
C14	C16	1.382638
C14	H15	1.078811
C16	C18	1.398687
C16	H17	1.077930
C18	H19	1.078378
C20	H21	1.078811
C20	C22	1.382638
C22	C24	1.398687
C22	H23	1.077930
C24	H25	1.078378
C26	H27	1.078811
C26	C28	1.382638
C28	H29	1.077930
C28	C30	1.398687
C30	H31	1.078378
C32	H33	1.078378
C32	C34	1.398687
C34	H35	1.077930
C34	C36	1.382638
C36	H37	1.078811
C38	C40	1.398687
C38	H39	1.078378
C40	C42	1.382638
C40	H41	1.077930
C42	H43	1.078811
C44	C46	1.398687
C44	H45	1.078378
C46	C48	1.382638
C46	H47	1.077930
C48	H49	1.078811
B50	H51	1.200205
B52	H53	1.200205

Solvation input

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

area	1360.56
volume	3435.66
SCREENING CHARGE:
cosmo	-0.042243
correction	0.041222
total	-0.001021

ENERGIES [a.u.]:
Total energy	-2667.4066960000323
Total energy + OC corr.	-2667.4070636451
Dielectric energy	-0.0177779965
Diel. energy + OC corr.	-0.0181456416

RADII [Angstroem]:

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	0.000000	-0.000000	-0.000000
y	-0.000000	0.000000	0.000000
z	0.000000	0.000000	0.000000
μ [Debye]			0.0000

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2586.472732	-2726.539695	-140.066962
yy	2586.472732	-2726.539695	-140.066962
zz	4025.515679	-4157.106881	-131.591202
xy	-0.000000	-0.000000	-0.000000
xz	-0.000000	0.000000	0.000000
yz	0.000000	-0.000000	-0.000000


1/3 trace	-137.241709
Anisotropy	8.475761

Orbitals specifications


Serial	1	2	3	4	5	6
Label	a1g	a2g	eg	a1u	a2u	eu
Occupied orbitals	21	3	19	3	19	20
Secondary orbitals	125	51	172	52	123	169
Number of basis functions	146	54	191	55	142	189

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-2667.390755604	Eh
Empirical dispersive energy correction	-0.082758441

Report data

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