/Vanadium_Optimizations POV_III_IV_5

Title:	/Vanadium_Optimizations POV_III_IV_5_OH2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328418
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C12H38O19V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

75
/Vanadium_Optimizations POV_III_IV_5_OH2
V	0.947838	-2.128707	0.348519
O	1.521856	-3.589660	0.530826
V	0.940962	0.093113	-2.105377
O	1.555473	0.142022	-3.562345
O	-0.857773	-2.598302	-0.478108
O	1.544186	-1.725308	-1.525386
O	-0.860258	-0.772406	-2.558361
O	2.367029	-0.964407	1.085873
O	2.420861	0.848110	-1.005537
O	0.010658	1.876562	-2.028986
O	-0.052405	-0.030988	-0.012752
C	-1.329386	-3.908927	-0.509029
H	-2.403569	-3.933786	-0.733622
H	-1.169491	-4.400453	0.455767
H	-0.795964	-4.490716	-1.271125
C	2.797896	-2.139503	-1.995969
H	2.752167	-2.275767	-3.082907
H	3.080058	-3.084960	-1.521293
H	3.571116	-1.393198	-1.785860
C	-0.776256	-1.858631	-3.426746
H	-0.249218	-1.567860	-4.341351
H	-1.779783	-2.211003	-3.735003
H	-0.244369	-2.696791	-2.964835
C	3.727896	-1.297947	1.071922
H	4.206795	-0.905722	1.975991
H	4.238822	-0.861169	0.207000
H	3.845979	-2.385851	1.040996
C	3.210782	1.832633	-1.618894
H	3.899803	2.265381	-0.886536
H	2.596708	2.632785	-2.044915
H	3.784801	1.380231	-2.435958
C	-0.683214	2.254949	-3.188946
H	-1.092443	3.262924	-3.060245
H	-1.508412	1.564531	-3.400609
H	0.000796	2.240758	-4.044274
V	-0.947464	2.123931	-0.281780
O	-1.623109	3.538260	-0.488946
V	1.901425	0.982421	0.935998
O	3.195920	1.628919	1.562627
V	-0.968373	-0.105525	2.187558
O	-1.638620	-0.206427	3.614374
O	0.795079	2.601097	0.528200
O	-1.622183	1.676226	1.552191
O	0.766506	0.770703	2.573701
O	-2.415293	0.930432	-1.036784
O	-2.451126	-0.922279	1.048913
O	-0.009022	-1.865550	2.090806
C	1.340723	3.850685	0.205261
H	2.355151	3.928378	0.608452
H	1.376214	4.004624	-0.878794
H	0.717550	4.642515	0.636667
C	-2.946117	1.997771	1.879687
H	-3.062838	1.995452	2.968917
H	-3.194007	2.989802	1.487212
H	-3.649812	1.265261	1.466069
C	0.721695	1.874585	3.446534
H	0.211276	1.583064	4.370579
H	1.743605	2.194013	3.675211
H	0.181347	2.710928	2.993075
C	-3.698152	1.326945	-1.375095
H	-3.922507	1.088881	-2.430641
H	-4.454443	0.848239	-0.731554
H	-3.810031	2.409554	-1.262234
C	-3.110514	-2.032664	1.591736
H	-3.791202	-2.475250	0.854082
H	-2.388675	-2.792867	1.907107
H	-3.686241	-1.721296	2.469602
C	0.711801	-2.219326	3.248243
H	1.124372	-3.226525	3.125711
H	1.533592	-1.518893	3.424676
H	0.039630	-2.198413	4.112612
O	-3.505196	-1.747967	-1.697463
V	-1.705607	-0.879800	-0.756424
H	-4.072786	-1.004933	-1.934472
H	-3.189627	-2.117936	-2.531489

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	-1
Multiplicity	8

Bond distances

Atom1	Atom2	Distance
V1	O5	2.040603
V1	O6	2.007456
V1	O47	2.005093
V1	O8	1.978229
V1	O2	1.580228
V3	O7	2.049076
V3	O10	2.012955
V3	O6	2.001730
V3	O9	1.992428
V3	O4	1.582015
O5	V73	1.936370
O5	C12	1.393239
O6	C16	1.401712
O7	V73	1.993270
O7	C20	1.393209
O8	V38	2.007334
O8	C24	1.401215
O9	V38	2.014302
O9	C28	1.403377
O10	V36	2.007964
O10	C32	1.403618
O11	V73	2.001651
C12	H13	1.097693
C12	H15	1.097182
C12	H14	1.094529
C16	H17	1.096400
C16	H19	1.094982
C16	H18	1.094907
C20	H22	1.107364
C20	H21	1.094906
C20	H23	1.094888
C24	H25	1.095685
C24	H26	1.095404
C24	H27	1.094731
C28	H31	1.096248
C28	H30	1.094909
C28	H29	1.094700
C32	H34	1.096553
C32	H33	1.095466
C32	H35	1.095289
V36	O45	2.036908
V36	O43	2.004778
V36	O42	1.979952
V36	O37	1.581057
V38	O44	2.003731
V38	O42	2.002601
V38	O39	1.576814
V40	O46	2.040136
V40	O47	2.006839
V40	O43	2.001448
V40	O44	1.981587
V40	O41	1.579625
O42	C48	1.401245
O43	C52	1.401230
O44	C56	1.407977
O45	V73	1.964484
O45	C60	1.384704
O46	V73	1.953675
O46	C64	1.400858
O47	C68	1.408689
C48	H51	1.096108
C48	H50	1.095505
C48	H49	1.094378
C52	H55	1.096740
C52	H53	1.095469
C52	H54	1.095267
C56	H57	1.095159
C56	H58	1.094819
C56	H59	1.094107
C60	H61	1.105073
C60	H62	1.102398
C60	H63	1.094210
C64	H65	1.096974
C64	H67	1.095016
C64	H66	1.094724
C68	H69	1.095299
C68	H71	1.095165
C68	H70	1.094110
O72	V73	2.208572
O72	H75	0.965432
O72	H74	0.964588

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-19.615513	17.228493	-2.387021
y	-14.164244	13.154735	-1.009509
z	-4.209709	2.392970	-1.816739
μ [Debye]			8.0447

Quadrupole moment

	NUC	ELEC	TOTAL
xx	5174.908635	-5392.138440	-217.229805
yy	4998.591283	-5233.011423	-234.420140
zz	4822.794331	-5057.613063	-234.818732
xy	41.096600	-33.354064	7.742536
xz	0.577977	11.308918	11.886895
yz	29.532748	-24.118972	5.413776


1/3 trace	-228.822893
Anisotropy	31.530631

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	204
Occupied orbitals beta	197
Secondary orbitals alpha	1255
Secondary orbitals beta	1262
Number of basis functions	1459

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-7572.057675777	Eh
D3 Dispersion correction	-0.121256103
Multiplicity (from alpha-beta)	8
<S^2>	15.827	(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