/env_corr/a2 singl_chcl3

Title:	/env_corr/a2 singl_chcl3
Browse item:	https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/518
Program:	TURBOMOLE 7.5.1
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_chcl3
Fe	0.000000	0.000000	0.000000
N	-1.377648	-0.795385	1.168179
N	1.377648	-0.795385	1.168179
N	0.000000	1.590770	1.168179
N	-1.377648	0.795385	-1.168179
N	1.377648	0.795385	-1.168179
N	0.000000	-1.590770	-1.168179
N	-1.238577	0.715093	-2.499517
N	0.000000	-1.430186	-2.499517
N	-1.238577	-0.715093	2.499517
N	1.238577	-0.715093	2.499517
N	0.000000	1.430186	2.499517
N	1.238577	0.715093	-2.499517
C	-2.273442	-1.312573	3.110294
H	-2.333619	-1.347315	4.186582
C	-3.120858	-1.801828	2.134349
H	-4.046130	-2.336034	2.274737
C	-2.508343	-1.448193	0.928045
H	-2.824809	-1.630904	-0.086503
C	2.273442	-1.312573	3.110294
H	2.333619	-1.347315	4.186582
C	3.120858	-1.801828	2.134349
H	4.046130	-2.336034	2.274737
C	2.508343	-1.448193	0.928045
H	2.824809	-1.630904	-0.086503
C	0.000000	2.625145	3.110294
H	0.000000	2.694631	4.186582
C	0.000000	3.603656	2.134349
H	0.000000	4.672069	2.274737
C	0.000000	2.896385	0.928045
H	0.000000	3.261809	-0.086503
C	0.000000	-2.896385	-0.928045
H	0.000000	-3.261809	0.086503
C	0.000000	-3.603656	-2.134349
H	0.000000	-4.672069	-2.274737
C	0.000000	-2.625145	-3.110294
H	0.000000	-2.694631	-4.186582
C	-2.508343	1.448193	-0.928045
H	-2.824809	1.630904	0.086503
C	-3.120858	1.801828	-2.134349
H	-4.046130	2.336034	-2.274737
C	-2.273442	1.312573	-3.110294
H	-2.333619	1.347315	-4.186582
C	2.508343	1.448193	-0.928045
H	2.824809	1.630904	0.086503
C	3.120858	1.801828	-2.134349
H	4.046130	2.336034	-2.274737
C	2.273442	1.312573	-3.110294
H	2.333619	1.347315	-4.186582
B	0.000000	0.000000	3.063042
H	0.000000	0.000000	4.263559
B	0.000000	0.000000	-3.063042
H	0.000000	0.000000	-4.263559

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	1.973624
Fe1	N5	1.973624
Fe1	N3	1.973624
Fe1	N2	1.973624
Fe1	N4	1.973624
Fe1	N7	1.973624
N2	N10	1.340988
N2	C18	1.327514
N3	N11	1.340988
N3	C24	1.327514
N4	N12	1.340988
N4	C30	1.327514
N5	N8	1.340988
N5	C38	1.327514
N6	N13	1.340988
N6	C44	1.327514
N7	N9	1.340988
N7	C32	1.327514
N8	B52	1.537203
N8	C42	1.342005
N9	B52	1.537203
N9	C36	1.342005
N10	B50	1.537203
N10	C14	1.342005
N11	B50	1.537203
N11	C20	1.342005
N12	B50	1.537203
N12	C26	1.342005
N13	B52	1.537203
N13	C48	1.342005
C14	C16	1.382010
C14	H15	1.078530
C16	C18	1.398357
C16	H17	1.077596
C18	H19	1.078351
C20	C22	1.382010
C20	H21	1.078530
C22	C24	1.398357
C22	H23	1.077596
C24	H25	1.078351
C26	C28	1.382010
C26	H27	1.078530
C28	C30	1.398357
C28	H29	1.077596
C30	H31	1.078351
C32	C34	1.398357
C32	H33	1.078351
C34	C36	1.382010
C34	H35	1.077596
C36	H37	1.078530
C38	C40	1.398357
C38	H39	1.078351
C40	C42	1.382010
C40	H41	1.077596
C42	H43	1.078530
C44	C46	1.398357
C44	H45	1.078351
C46	C48	1.382010
C46	H47	1.077596
C48	H49	1.078530
B50	H51	1.200517
B52	H53	1.200517

Solvation input

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

area	1360.67
volume	3434.82
SCREENING CHARGE:
cosmo	-0.042495
correction	0.041475
total	-0.001021

ENERGIES [a.u.]:
Total energy	-2667.4018008295561
Total energy + OC corr.	-2667.4020257719
Dielectric energy	-0.0118262982
Diel. energy + OC corr.	-0.0120512405

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	2585.751320	-2724.718219	-138.966898
yy	2585.751320	-2724.718219	-138.966898
zz	4033.202695	-4161.774656	-128.571961
xy	0.000000	0.000000	0.000000
xz	-0.000000	-0.000000	-0.000000
yz	0.000000	-0.000000	-0.000000


1/3 trace	-135.501919
Anisotropy	10.394938

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

Final results


Total energy pbe0	-2667.401800830	Eh

Report data

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