/POV_V_III_OH2_cis gas_phase

Title:	/POV_V_III_OH2_cis gas_phase_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337497
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C12H38NbO19V5
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

75
/POV_V_III_OH2_cis gas_phase_opt
O	0.764105	-3.858943	0.251243
V	-1.964749	-0.313176	-1.428616
O	-3.188171	-0.646501	-2.349650
O	-0.855704	-1.975099	1.746553
O	-1.243942	-2.226224	-1.094391
O	-2.734668	-0.407283	0.413285
O	1.463594	-1.751237	-1.470854
O	-0.478914	-0.107572	-2.751299
O	-2.038648	1.652023	-1.264388
O	0.014599	0.045034	0.018272
C	-1.309348	-2.937222	2.681175
H	-1.049736	-2.619856	3.693256
H	-0.849194	-3.904660	2.467655
H	-2.395693	-3.026308	2.619700
C	-1.325602	-3.095126	-2.215350
H	-2.369974	-3.174959	-2.521519
H	-0.936556	-4.080657	-1.947221
H	-0.744284	-2.680604	-3.043185
C	-3.708692	-1.407817	0.621857
H	-4.519492	-1.276729	-0.099555
H	-4.108792	-1.324827	1.636172
H	-3.284253	-2.407764	0.482190
C	2.324486	-2.567463	-2.238114
H	3.349445	-2.192751	-2.170030
H	2.021699	-2.536879	-3.287003
H	2.284188	-3.595422	-1.869584
C	-0.804167	0.654354	-3.902747
H	0.026114	0.605382	-4.612314
H	-0.986710	1.697586	-3.634455
H	-1.705400	0.239314	-4.361099
C	-3.324067	2.201123	-1.026849
H	-3.265104	3.289947	-1.100918
H	-3.683781	1.927084	-0.032161
H	-4.018289	1.818666	-1.779395
V	-0.559296	2.434866	-0.211689
O	-0.821131	3.977436	-0.337845
V	1.284433	0.264196	-1.940637
O	2.258912	0.288875	-3.174684
V	1.574311	0.566520	1.185861
O	3.294934	1.060002	2.433043
O	0.690941	2.136081	-1.756412
O	1.106116	2.429258	0.975330
O	2.650236	0.574716	-0.440053
O	-1.582183	1.925618	1.429942
O	0.357290	0.376876	2.707906
O	1.893965	-1.430907	1.308683
C	1.630557	3.155793	-1.999072
H	2.192998	2.929837	-2.909324
H	1.108336	4.108817	-2.117674
H	2.336341	3.252906	-1.166318
C	1.636292	3.553454	1.612529
H	2.697118	3.687529	1.359809
H	1.101132	4.451761	1.296249
H	1.537270	3.475792	2.705224
C	3.980999	0.949231	-0.629388
H	4.659599	0.312239	-0.042405
H	4.258338	0.844876	-1.681381
H	4.147470	1.999861	-0.348733
C	-1.570712	2.816865	2.522335
H	-2.424759	2.603057	3.170954
H	-0.655542	2.704285	3.113532
H	-1.637971	3.845451	2.157973
C	0.712655	-0.263645	3.905880
H	-0.102477	-0.172436	4.628679
H	0.922375	-1.324153	3.731512
H	1.613993	0.189923	4.334497
C	3.176811	-2.005426	1.381502
H	3.095056	-3.086340	1.520968
H	3.732923	-1.815047	0.457147
H	3.727542	-1.577617	2.224742
O	-2.373895	-0.087359	3.168400
V	-1.473073	0.005693	1.886318
Nb	0.346958	-2.205727	0.149823
H	4.076193	1.304281	1.924227
H	3.131946	1.784357	3.046717

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	0
Multiplicity	7

Bond distances

Atom1	Atom2	Distance
O1	Nb73	1.708046
V2	O8	1.999867
V2	O5	2.071478
V2	O3	1.567218
V2	O6	1.998557
V2	O9	1.973433
O4	C11	1.415977
O4	V72	2.079474
O4	Nb73	2.012246
O5	C15	1.420636
O5	Nb73	2.019765
O6	C19	1.411840
O6	V72	1.982927
O7	V37	2.077202
O7	Nb73	2.019908
O7	C23	1.412815
O8	C27	1.418504
O8	V37	1.976051
O9	C31	1.417829
O9	V35	1.977245
O10	Nb73	2.278968
O10	V39	2.016907
C11	H12	1.091983
C11	H14	1.091724
C11	H13	1.092368
C15	H18	1.093192
C15	H17	1.092942
C15	H16	1.091250
C19	H22	1.095239
C19	H21	1.093528
C19	H20	1.093168
C23	H24	1.093428
C23	H26	1.092767
C23	H25	1.092146
C27	H28	1.093275
C27	H30	1.092961
C27	H29	1.092537
C31	H33	1.092656
C31	H32	1.092932
C31	H34	1.092951
V35	O36	1.569712
V35	O44	2.000147
V35	O42	2.045151
V35	O41	2.009610
V37	O38	1.572607
V37	O41	1.972340
V37	O43	2.052704
V39	O45	1.957991
V39	O42	1.932181
V39	O40	2.181635
V39	O43	1.949686
V39	O46	2.026568
O40	H74	0.963811
O40	H75	0.963250
O41	C47	1.407684
O42	C51	1.396756
O43	C55	1.395363
O44	C59	1.409885
O44	V72	1.976435
O45	C63	1.404169
O45	V72	2.040346
O46	C67	1.407504
O46	Nb73	2.082435
C47	H50	1.095920
C47	H49	1.093177
C47	H48	1.093596
C51	H52	1.098724
C51	H53	1.092421
C51	H54	1.099919
C55	H58	1.100138
C55	H57	1.092931
C55	H56	1.100366
C59	H61	1.095319
C59	H60	1.093534
C59	H62	1.093285
C63	H66	1.096288
C63	H65	1.095017
C63	H64	1.093251
C67	H68	1.092937
C67	H69	1.095417
C67	H70	1.094248
O71	V72	1.569673

JOB |

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-12.198759	15.462427	3.263668
y	128.049441	-127.877097	0.172344
z	1.663419	0.465110	2.128530
μ [Debye]			9.9134

Quadrupole moment

	NUC	ELEC	TOTAL
xx	5181.632740	-5380.115246	-198.482506
yy	4942.843473	-5156.559268	-213.715795
zz	4964.570597	-5175.425800	-210.855202
xy	152.716394	-141.082230	11.634164
xz	19.557828	-7.782024	11.775804
yz	76.029178	-68.543089	7.486089


1/3 trace	-207.684501
Anisotropy	34.450753

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	198
Occupied orbitals beta	192
Secondary orbitals alpha	1256
Secondary orbitals beta	1262
Number of basis functions	1454

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-6685.207253106	Eh
D3 Dispersion correction	-0.123301519
Multiplicity (from alpha-beta)	7
<S^2>	12.065	(expected value: 12.000)

IR spectrum

Selected frequency :

Report data

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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