/Vanadium_Optimizations POV_III_IV_5

Title:	/Vanadium_Optimizations POV_III_IV_5_OH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328415
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C12H37O19V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

74
/Vanadium_Optimizations POV_III_IV_5_OH
V	0.762187	-2.128180	-0.616983
O	1.241778	-3.557259	-1.118809
V	-0.541743	0.558387	-2.031487
O	-0.936409	0.960874	-3.517302
O	-1.147834	-2.542019	-0.185968
O	0.053036	-1.346094	-2.335964
O	-2.289403	-0.154098	-1.379107
O	2.460274	-1.085425	-0.784902
O	1.397874	1.099167	-2.044642
O	-0.960465	2.284142	-1.076360
O	0.035857	-0.032836	0.109564
C	-1.790963	-3.517817	-0.937830
H	-2.877861	-3.454983	-0.797692
H	-1.445048	-4.516437	-0.634831
H	-1.580132	-3.406682	-2.008847
C	0.655954	-1.617509	-3.565173
H	-0.084835	-1.513085	-4.369084
H	1.056207	-2.638656	-3.567991
H	1.474383	-0.919984	-3.779491
C	-3.117825	-0.815866	-2.284041
H	-3.514957	-0.098709	-3.015812
H	-3.946107	-1.286666	-1.741997
H	-2.571807	-1.586792	-2.841175
C	3.429359	-1.335735	-1.754065
H	4.424816	-1.121782	-1.342818
H	3.293426	-0.698032	-2.636389
H	3.383667	-2.385578	-2.067142
C	1.721211	2.219538	-2.812141
H	2.768842	2.497190	-2.644027
H	1.086328	3.078436	-2.564896
H	1.568500	1.991668	-3.875378
C	-2.079331	2.977089	-1.546416
H	-2.288683	3.833897	-0.894617
H	-2.967196	2.335645	-1.579065
H	-1.887599	3.331669	-2.567696
V	-0.658667	2.068421	0.906216
O	-1.089850	3.502080	1.434734
V	2.188131	0.818163	-0.216342
O	3.654516	1.379287	-0.454367
V	0.675922	-0.627849	2.342493
O	1.103455	-1.023003	3.818846
O	1.274055	2.441908	0.494010
O	-0.082137	1.205443	2.628186
O	2.356971	0.241247	1.693247
O	-2.345436	1.048855	1.120538
O	-1.192518	-1.315933	2.290406
O	1.217355	-2.272004	1.333211
C	1.616700	3.744882	0.139266
H	2.662429	3.782065	-0.188181
H	0.979828	4.124525	-0.669577
H	1.482413	4.409129	1.003267
C	-0.951325	1.346187	3.719012
H	-0.450965	0.992946	4.629028
H	-1.223704	2.402393	3.834201
H	-1.865803	0.761663	3.573053
C	2.963821	1.145673	2.574746
H	3.147041	0.647325	3.534545
H	3.914645	1.487321	2.147776
H	2.323612	2.016890	2.750088
C	-3.641984	1.545395	1.035005
H	-4.063914	1.401471	0.032093
H	-4.289186	1.006638	1.737721
H	-3.650996	2.616583	1.272886
C	-1.415277	-2.594664	2.801054
H	-2.495354	-2.793733	2.841412
H	-0.935701	-3.359425	2.179612
H	-1.008020	-2.663889	3.817582
C	2.476610	-2.801034	1.646653
H	2.623030	-3.740776	1.100350
H	3.277069	-2.106050	1.371299
H	2.532396	-2.988141	2.726055
O	-3.689959	-1.453267	0.783383
V	-1.918545	-0.805896	0.486755
H	-3.695908	-2.371098	1.063412

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

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	c1
Symmetry operators:	c1(z)


Charge	-2
Multiplicity	8

Bond distances

Atom1	Atom2	Distance
V1	O8	1.999759
V1	O47	2.007765
V1	O2	1.588743
V1	O6	2.017288
V1	O5	2.001304
V3	O4	1.589151
V3	O10	2.016389
V3	O7	1.996885
V3	O9	2.013636
V3	O6	2.018295
O5	V73	2.015111
O5	C12	1.389637
O6	C16	1.395755
O7	C20	1.393960
O7	V73	2.010924
O8	C24	1.393218
O8	V38	2.005235
O9	C28	1.396006
O9	V38	2.011504
O10	V36	2.016984
O10	C32	1.397494
O11	V73	2.135318
C12	H15	1.097214
C12	H14	1.099413
C12	H13	1.097694
C16	H19	1.096495
C16	H18	1.096791
C16	H17	1.098156
C20	H21	1.098871
C20	H22	1.096136
C20	H23	1.096750
C24	H25	1.098105
C24	H27	1.096483
C24	H26	1.097105
C28	H29	1.096761
C28	H30	1.096318
C28	H31	1.098051
C32	H35	1.097953
C32	H33	1.096718
C32	H34	1.095819
V36	O43	2.010547
V36	O37	1.587649
V36	O45	1.982583
V36	O42	2.011175
V38	O39	1.588018
V38	O44	2.001967
V38	O42	1.994162
V40	O43	2.004303
V40	O41	1.586994
V40	O47	2.003758
V40	O44	2.000693
V40	O46	1.991793
O42	C48	1.393194
O43	C52	1.401855
O44	C56	1.401175
O45	C60	1.391008
O45	V73	2.005996
O46	C64	1.394825
O46	V73	2.010078
O47	C68	1.401371
C48	H49	1.096428
C48	H51	1.098069
C48	H50	1.097252
C52	H54	1.096827
C52	H53	1.096936
C52	H55	1.095099
C56	H58	1.096856
C56	H57	1.096875
C56	H59	1.095277
C60	H63	1.097320
C60	H62	1.096786
C60	H61	1.097529
C64	H67	1.097260
C64	H66	1.095921
C64	H65	1.099009
C68	H71	1.096918
C68	H70	1.095243
C68	H69	1.096814
O72	V73	1.909184
O72	H74	0.959618

JOB |

Electrostatic moments

Charge


-2.000000

Dipole moment

	NUC	ELEC	TOTAL
x	27.426287	-27.671247	-0.244960
y	-12.845673	12.807794	-0.037879
z	61.262524	-62.176596	-0.914073
μ [Debye]			2.4072

Quadrupole moment

	NUC	ELEC	TOTAL
xx	4987.567867	-5245.686942	-258.119075
yy	4962.999202	-5217.571579	-254.572377
zz	4944.577001	-5202.747817	-258.170816
xy	3.576255	-0.766177	2.810078
xz	-10.768392	9.311535	-1.456857
yz	9.653621	-10.533002	-0.879382


1/3 trace	-256.954090
Anisotropy	6.718788

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	204
Occupied orbitals beta	197
Secondary orbitals alpha	1249
Secondary orbitals beta	1256
Number of basis functions	1453

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-7571.455091053	Eh
D3 Dispersion correction	-0.120139369
Multiplicity (from alpha-beta)	8
<S^2>	15.825	(expected value: 15.750)

IR spectrum

Selected frequency :

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Symmetry

Bond distances

JOB |

Electrostatic moments

Charge

Dipole moment

Quadrupole moment

Orbitals specifications

Frontier orbitals

Spin alpha orbitals

Spin beta orbitals

Final results

IR spectrum