/fe_tacn2 c2_5b_bp_d3_tzvp_opt

Title:	/fe_tacn2 c2_5b_bp_d3_tzvp_opt
Browse item:	https://tungsten.ch.uj.edu.pl:443/browse/handle/100/29
Program:	TURBOMOLE 6.6
Author:	Mariusz, Radon
Formula:	C 12 H 30 Fe 1 N 6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (b-p, D3, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

49
/fe_tacn2 c2_5b_bp_d3_tzvp_opt
Fe	0.000000	0.000000	0.034783
N	0.051185	-1.761756	1.398165
N	-2.161020	-0.566141	0.058065
N	-0.023053	-1.682472	-1.435040
C	0.279144	-3.029937	0.636110
C	0.789774	-2.744939	-0.778636
C	-1.424231	-2.092637	-1.766377
C	-2.438633	-1.033719	-1.328301
C	-1.258543	-1.687896	2.106867
C	-2.421923	-1.591351	1.117451
H	0.995764	-3.678184	1.158487
H	-2.366718	-0.150341	-1.979760
H	-3.458708	-1.438664	-1.437184
H	-2.758773	0.243253	0.239157
H	1.824242	-2.372531	-0.737045
H	-0.662850	-3.591176	0.596910
H	-3.345098	-1.363256	1.667657
H	-1.534134	-2.278291	-2.843597
H	0.790925	-1.667994	2.097716
H	-2.592900	-2.561796	0.634519
H	0.801622	-3.680320	-1.361934
H	0.451717	-1.415727	-2.300184
H	-1.415709	-2.549776	2.776469
H	-1.636180	-3.049991	-1.273711
H	-1.224884	-0.786512	2.736805
N	-0.051185	1.761756	1.398165
N	2.161020	0.566141	0.058065
N	0.023053	1.682472	-1.435040
C	-0.279144	3.029937	0.636110
C	1.258543	1.687896	2.106867
H	-0.790925	1.667994	2.097716
C	2.438633	1.033719	-1.328301
C	2.421923	1.591351	1.117451
H	2.758773	-0.243253	0.239157
C	-0.789774	2.744939	-0.778636
C	1.424231	2.092637	-1.766377
H	-0.451717	1.415727	-2.300184
H	-0.995764	3.678184	1.158487
H	0.662850	3.591176	0.596910
H	1.415709	2.549776	2.776469
H	1.224884	0.786512	2.736805
H	2.366718	0.150341	-1.979760
H	3.458708	1.438664	-1.437184
H	3.345098	1.363256	1.667657
H	2.592900	2.561796	0.634519
H	-1.824242	2.372531	-0.737045
H	-0.801622	3.680320	-1.361934
H	1.534134	2.278291	-2.843597
H	1.636180	3.049991	-1.273711

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	2
Multiplicity	5

Bond distances

Atom1	Atom2	Distance
N2	C5	1.496989
N2	C9	1.491006
N2	H19	1.022437
N3	C10	1.497139
N3	C8	1.489197
N3	H14	1.022361
N4	C7	1.497104
N4	C6	1.490097
N4	H22	1.022269
C5	C6	1.530841
C5	H11	1.098475
C5	H16	1.097214
C6	H21	1.102413
C6	H15	1.100246
C7	C8	1.530435
C7	H18	1.098612
C7	H24	1.097346
C8	H13	1.102900
C8	H12	1.099967
C9	C10	1.530268
C9	H23	1.102680
C9	H25	1.100204
C10	H17	1.098638
C10	H20	1.097370
N26	C29	1.496989
N26	C30	1.491006
N26	H31	1.022437
N27	C33	1.497139
N27	C32	1.489197
N27	H34	1.022361
N28	C36	1.497104
N28	C35	1.490097
N28	H37	1.022269
C29	C35	1.530841
C29	H38	1.098475
C29	H39	1.097214
C30	C33	1.530268
C30	H40	1.102680
C30	H41	1.100204
C32	C36	1.530435
C32	H43	1.102900
C32	H42	1.099967
C33	H44	1.098638
C33	H45	1.097370
C35	H47	1.102413
C35	H46	1.100246
C36	H48	1.098612
C36	H49	1.097346

JOB |

Electrostatic moments

Charge


2.000000

Dipole moment

	NUC	ELEC	TOTAL
x	0.000000	-0.000000	-0.000000
y	-0.000000	0.000000	0.000000
z	1.880278	-1.815841	0.064437
μ [Debye]			0.1638

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1337.907668	-1399.304593	-61.396925
yy	2082.807049	-2135.168450	-52.361401
zz	1039.590852	-1104.048722	-64.457870
xy	552.824188	-546.796987	6.027201
xz	-0.000000	0.000000	0.000000
yz	0.000000	0.000000	0.000000


1/3 trace	-59.405399
Anisotropy	15.088034

Orbitals specifications


Serial	1	2
Label	a	b
Occupied orbitals alpha	44	42
Occupied orbitals beta	41	41
Secondary orbitals alpha	350	347
Secondary orbitals beta	353	348
Number of basis functions	394	389

Final results


Total energy b-p	-2067.752043195	Eh
D3 Dispersion correction	-0.090142954
Multiplicity (from alpha-beta)	5
<S^2>	6.007	(expected value: 6.000)

IR spectrum

Selected frequency :

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