/POV_IV_5_oxo gas_phase

Title:	/POV_IV_5_oxo gas_phase_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337505
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C12H36NbO19V5
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

73
/POV_IV_5_oxo gas_phase_opt
O	0.352546	-3.901073	0.250406
V	-1.787909	-0.119876	-1.614743
O	-2.950400	-0.336165	-2.659737
O	-1.213780	-1.888994	1.618686
O	-1.320631	-2.102365	-1.262949
O	-2.794172	-0.145148	0.112861
O	1.440472	-1.880629	-1.361712
O	-0.187910	-0.057579	-2.803124
O	-1.701588	1.844621	-1.457199
O	-0.022297	0.021122	-0.011398
C	-1.828728	-2.797624	2.500401
H	-2.915167	-2.702073	2.431243
H	-1.533232	-2.577229	3.529667
H	-1.530788	-3.818703	2.246542
C	-1.336844	-2.943048	-2.396846
H	-2.322073	-2.886475	-2.866038
H	-1.120463	-3.972726	-2.096098
H	-0.584799	-2.607388	-3.117723
C	-3.848744	-1.066287	0.211635
H	-4.555765	-0.898138	-0.607224
H	-4.361610	-0.935950	1.170421
H	-3.486709	-2.098760	0.138981
C	2.398460	-2.737937	-1.929402
H	3.403681	-2.436152	-1.619749
H	2.347066	-2.672954	-3.019594
H	2.211178	-3.766594	-1.607222
C	-0.318519	0.734931	-3.961461
H	0.567635	0.603562	-4.590827
H	-0.414969	1.792674	-3.699686
H	-1.212399	0.424117	-4.511613
C	-2.937842	2.512091	-1.345181
H	-2.767069	3.592388	-1.385508
H	-3.432154	2.264574	-0.401314
H	-3.585524	2.209457	-2.174216
V	-0.250137	2.458158	-0.221913
O	-0.386763	4.020961	-0.368589
V	1.520378	0.147018	-1.784404
O	2.573602	0.079420	-2.958070
V	1.691776	0.414563	1.503995
O	2.861731	0.567300	2.553979
O	1.081379	2.066300	-1.667549
O	1.292622	2.307195	1.060511
O	2.737341	0.277279	-0.196493
O	-1.533003	2.071431	1.263188
O	0.091059	0.382914	2.724712
O	1.614167	-1.645964	1.454529
C	2.011220	3.078833	-1.950153
H	2.759423	2.710356	-2.658709
H	1.487594	3.936601	-2.385442
H	2.518014	3.419817	-1.041543
C	1.451130	3.231989	2.106678
H	2.511440	3.294934	2.375396
H	1.095924	4.216370	1.786617
H	0.896438	2.926593	2.999470
C	3.947119	0.986285	-0.248480
H	4.651840	0.556748	0.472633
H	4.370800	0.923847	-1.255841
H	3.806606	2.040553	0.011331
C	-1.847859	2.988497	2.276721
H	-2.906159	2.887596	2.541564
H	-1.256542	2.805600	3.180231
H	-1.656280	4.006919	1.926010
C	0.252794	-0.327783	3.925450
H	-0.664380	-0.260361	4.520370
H	0.477039	-1.384430	3.737201
H	1.088567	0.097561	4.490881
C	2.843584	-2.317161	1.603304
H	2.690600	-3.396595	1.509095
H	3.549542	-1.982080	0.837088
H	3.263121	-2.081434	2.584993
O	-2.690232	0.127640	2.860886
V	-1.618398	0.150741	1.702988
Nb	0.137564	-2.197606	0.155967

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	6

Bond distances

Atom1	Atom2	Distance
O1	Nb73	1.719574
V2	O8	1.994023
V2	O5	2.066971
V2	O3	1.578030
V2	O6	1.999455
V2	O9	1.972693
O4	C11	1.407548
O4	V72	2.081188
O4	Nb73	2.015172
O5	C15	1.411642
O5	Nb73	2.036842
O6	C19	1.403701
O6	V72	1.999625
O7	V37	2.072778
O7	Nb73	2.025189
O7	C23	1.405344
O8	C27	1.409566
O8	V37	1.999475
O9	C31	1.409392
O9	V35	2.002266
O10	Nb73	2.230766
C11	H13	1.093288
C11	H12	1.092823
C11	H14	1.093534
C15	H18	1.094487
C15	H17	1.094307
C15	H16	1.092711
C19	H22	1.096517
C19	H21	1.095121
C19	H20	1.094844
C23	H25	1.093336
C23	H24	1.094271
C23	H26	1.094079
C27	H29	1.093915
C27	H30	1.094666
C27	H28	1.094818
C31	H32	1.094455
C31	H33	1.093844
C31	H34	1.094705
V35	O36	1.575605
V35	O44	2.000207
V35	O41	2.004084
V35	O42	2.011842
V37	O38	1.578399
V37	O43	2.004851
V37	O41	1.972312
V39	O45	2.013318
V39	O40	1.579428
V39	O42	1.984454
V39	O46	2.062581
V39	O43	2.000928
O41	C47	1.403457
O42	C51	1.405288
O43	C55	1.403194
O44	V72	1.972249
O44	C59	1.402638
O45	C63	1.404641
O45	V72	2.005011
O46	C67	1.408583
O46	Nb73	2.042285
C47	H50	1.094843
C47	H49	1.095183
C47	H48	1.094365
C51	H53	1.094356
C51	H54	1.094545
C51	H52	1.095641
C55	H58	1.094863
C55	H57	1.094615
C55	H56	1.095965
C59	H62	1.094022
C59	H60	1.095592
C59	H61	1.095189
C63	H66	1.095056
C63	H65	1.096460
C63	H64	1.095301
C67	H68	1.094284
C67	H70	1.093294
C67	H69	1.094414
O71	V72	1.578001

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-12.041600	12.405256	0.363656
y	129.162942	-130.151748	-0.988806
z	-11.461797	11.973074	0.511277
μ [Debye]			2.9765

Quadrupole moment

	NUC	ELEC	TOTAL
xx	5045.292188	-5281.185166	-235.892978
yy	4893.147510	-5127.787383	-234.639874
zz	4922.738952	-5159.443642	-236.704690
xy	46.767485	-45.612273	1.155212
xz	-66.296545	64.501105	-1.795440
yz	43.675637	-43.270628	0.405009


1/3 trace	-235.745847
Anisotropy	4.172861

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	197
Occupied orbitals beta	192
Secondary orbitals alpha	1245
Secondary orbitals beta	1250
Number of basis functions	1442

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-6684.112398070	Eh
D3 Dispersion correction	-0.121431991
Multiplicity (from alpha-beta)	6
<S^2>	8.819	(expected value: 8.750)

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