/fe_tacn2 c2_1a_bp_d3_tzvp_opt

Title:	/fe_tacn2 c2_1a_bp_d3_tzvp_opt
Browse item:	https://tungsten.ch.uj.edu.pl:443/browse/handle/100/30
Program:	TURBOMOLE 6.6
Author:	Mariusz, Radon
Formula:	C 12 H 30 Fe 1 N 6
Calculation type:	Geometry optimization Minimum
Method(s):	DFT (b-p, D3, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

49
/fe_tacn2 c2_1a_bp_d3_tzvp_opt
Fe	0.000000	0.000000	-0.000259
N	0.105864	-1.514675	1.347831
N	-1.990180	-0.401624	0.022199
N	0.070994	-1.497416	-1.370595
C	0.368961	-2.835638	0.664874
C	0.872679	-2.597475	-0.752432
C	-1.317142	-1.941547	-1.765674
C	-2.337711	-0.891897	-1.346621
C	-1.186753	-1.503104	2.098786
C	-2.333015	-1.400940	1.101339
H	1.089089	-3.435427	1.237141
H	-2.311706	-0.024551	-2.020672
H	-3.358360	-1.305121	-1.393238
H	-2.557957	0.434488	0.193480
H	1.922963	-2.274428	-0.749387
H	-0.565201	-3.410602	0.647693
H	-3.266367	-1.123798	1.609240
H	-1.375232	-2.130224	-2.845920
H	0.852857	-1.376566	2.036166
H	-2.517126	-2.373732	0.628804
H	0.824403	-3.528065	-1.340991
H	0.555725	-1.221178	-2.230651
H	-1.305980	-2.395762	2.734124
H	-1.528849	-2.899429	-1.274532
H	-1.167527	-0.632831	2.769166
N	-0.105864	1.514675	1.347831
N	1.990180	0.401624	0.022199
N	-0.070994	1.497416	-1.370595
C	-0.368961	2.835638	0.664874
C	1.186753	1.503104	2.098786
H	-0.852857	1.376566	2.036166
C	2.337711	0.891897	-1.346621
C	2.333015	1.400940	1.101339
H	2.557957	-0.434488	0.193480
C	-0.872679	2.597475	-0.752432
C	1.317142	1.941547	-1.765674
H	-0.555725	1.221178	-2.230651
H	-1.089089	3.435427	1.237141
H	0.565201	3.410602	0.647693
H	1.305980	2.395762	2.734124
H	1.167527	0.632831	2.769166
H	2.311706	0.024551	-2.020672
H	3.358360	1.305121	-1.393238
H	3.266367	1.123798	1.609240
H	2.517126	2.373732	0.628804
H	-1.922963	2.274428	-0.749387
H	-0.824403	3.528065	-1.340991
H	1.375232	2.130224	-2.845920
H	1.528849	2.899429	-1.274532

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	1

Bond distances

Atom1	Atom2	Distance
Fe1	N28	2.031039
Fe1	N4	2.031039
Fe1	N2	2.030467
Fe1	N26	2.030467
Fe1	N27	2.030425
Fe1	N3	2.030425
N2	C5	1.510163
N2	C9	1.494966
N2	H19	1.025124
N3	C10	1.510202
N3	C8	1.494929
N3	H14	1.025081
N4	C7	1.510053
N4	C6	1.494977
N4	H22	1.025168
C5	C6	1.522895
C5	H11	1.098099
C5	H16	1.097058
C6	H21	1.102148
C6	H15	1.098847
C7	C8	1.522804
C7	H18	1.098138
C7	H24	1.097077
C8	H13	1.102113
C8	H12	1.098776
C9	C10	1.522910
C9	H23	1.102138
C9	H25	1.098706
C10	H17	1.098143
C10	H20	1.097046
N26	C29	1.510163
N26	C30	1.494966
N26	H31	1.025124
N27	C33	1.510202
N27	C32	1.494929
N27	H34	1.025081
N28	C36	1.510053
N28	C35	1.494977
N28	H37	1.025168
C29	C35	1.522895
C29	H38	1.098099
C29	H39	1.097058
C30	C33	1.522910
C30	H40	1.102138
C30	H41	1.098706
C32	C36	1.522804
C32	H43	1.102113
C32	H42	1.098776
C33	H44	1.098143
C33	H45	1.097046
C35	H47	1.102148
C35	H46	1.098847
C36	H48	1.098138
C36	H49	1.097077

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	-0.019911	0.020497	0.000586
μ [Debye]			0.0015

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1227.872667	-1289.671088	-61.798421
yy	1761.600142	-1817.339738	-55.739596
zz	1018.166874	-1082.328707	-64.161833
xy	394.768127	-390.302858	4.465268
xz	-0.000000	-0.000000	-0.000000
yz	-0.000000	0.000000	0.000000


1/3 trace	-60.566617
Anisotropy	10.790294

Orbitals specifications


Serial	1	2
Label	a	b
Occupied orbitals	43	41
Secondary orbitals	351	348
Number of basis functions	394	389

Final results


Total energy b-p	-2067.778703342	Eh
D3 Dispersion correction	-0.091920140

IR spectrum

Selected frequency :

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