/Titanium_Solvation POV_V_0_IV_5

Title:	/Titanium_Solvation POV_V_0_IV_5_OH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328395
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C13H40O19TiV5
Calculation type:	Single point
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å]

78
/Titanium_Solvation POV_V_0_IV_5_OH
V	-1.134364	-0.267126	-2.046927
O	-1.864941	-0.412419	-3.429094
Ti	-0.531987	2.016309	0.125194
V	1.993876	0.419240	-1.103561
O	3.337319	0.701909	-1.862405
O	-1.398300	1.670037	-1.607729
O	0.726365	0.163199	-2.621777
O	1.189310	2.230085	-0.875765
O	-0.434010	-2.157131	-1.683540
O	2.035749	-1.608414	-0.865508
O	2.582926	0.509765	0.792324
O	-0.098517	0.017723	0.063292
C	-2.187998	2.495475	-2.425815
H	-2.218753	3.506461	-2.011026
H	-3.206319	2.102062	-2.491198
H	-1.768790	2.533634	-3.435018
C	1.255823	-0.515676	-3.739927
H	2.102426	0.050733	-4.137434
H	0.486215	-0.613427	-4.510397
H	1.614309	-1.512834	-3.464438
C	1.281743	3.096472	-1.984853
H	2.335027	3.262310	-2.224881
H	0.807280	4.052470	-1.747011
H	0.785242	2.657073	-2.854411
C	-0.497092	-3.200333	-2.639752
H	-1.021132	-4.060416	-2.214069
H	0.510265	-3.510839	-2.927646
H	-1.033654	-2.845243	-3.520228
C	3.311011	-2.139298	-0.539680
H	3.282888	-3.228428	-0.628227
H	3.575488	-1.862179	0.483352
H	4.047788	-1.724365	-1.229330
C	3.452197	1.577099	1.107732
H	3.768420	1.494381	2.151011
H	2.957537	2.541738	0.957048
H	4.327700	1.532041	0.454222
V	1.145182	0.098574	2.103330
O	1.930459	0.178344	3.460390
V	0.483767	-2.373832	-0.033342
O	0.851637	-3.878869	-0.077276
V	-1.861468	-0.567059	1.103295
O	-3.376689	-1.131997	1.966286
O	1.339752	-1.867719	1.618556
O	-0.694695	-0.358610	2.709776
O	-1.130883	-2.488960	0.897100
O	0.471357	1.968203	1.812988
O	-2.178600	1.454680	1.059476
O	-2.603366	-0.662552	-0.769670
C	1.250194	-2.746634	2.726083
H	1.436642	-3.772576	2.398129
H	1.996790	-2.450162	3.465054
H	0.257550	-2.678961	3.178019
C	-1.224737	0.346246	3.807951
H	-2.115988	-0.175279	4.169481
H	-0.481814	0.393059	4.609467
H	-1.507672	1.365096	3.523518
C	-1.782750	-3.617511	1.436129
H	-2.725938	-3.780222	0.909493
H	-1.145232	-4.498553	1.332355
H	-2.011416	-3.435378	2.487666
C	0.672524	3.056193	2.681139
H	1.219831	3.853339	2.168316
H	-0.290004	3.453108	3.019828
H	1.248263	2.733414	3.550844
C	-3.452071	1.963964	0.770243
H	-3.395928	3.038671	0.569786
H	-3.878514	1.460370	-0.102938
H	-4.118073	1.813229	1.627627
C	-3.445735	-1.740631	-1.103253
H	-3.914799	-1.550161	-2.073020
H	-2.884682	-2.679280	-1.173122
H	-4.213300	-1.854900	-0.333344
O	-0.896808	3.751759	0.172230
C	-1.088979	5.112580	0.338774
H	-1.150936	5.363415	1.403121
H	-0.258540	5.675428	-0.101538
H	-2.018791	5.430644	-0.145954
H	-4.033861	-0.481050	2.224808

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	6

Bond distances

Atom1	Atom2	Distance
V1	O6	2.003785
V1	O2	1.570108
V1	O9	2.048089
V1	O48	1.986382
V1	O7	1.994479
Ti3	O6	1.968102
Ti3	O73	1.774005
Ti3	O47	1.974752
Ti3	O8	2.002619
Ti3	O46	1.964093
Ti3	O12	2.045989
V4	O7	1.994272
V4	O11	1.987349
V4	O5	1.568626
V4	O8	1.994587
V4	O10	2.042010
O6	C13	1.405075
O7	C17	1.411190
O8	C21	1.410407
O9	C25	1.416542
O9	V39	1.900638
O10	C29	1.419258
O10	V39	1.920160
O11	C33	1.412203
O11	V37	1.988699
O12	V41	2.128748
C13	H14	1.093201
C13	H15	1.093629
C13	H16	1.093473
C17	H19	1.093379
C17	H20	1.094865
C17	H18	1.093420
C21	H22	1.092943
C21	H23	1.093442
C21	H24	1.093487
C25	H28	1.090516
C25	H26	1.093420
C25	H27	1.092733
C29	H32	1.091159
C29	H30	1.093085
C29	H31	1.092400
C33	H35	1.094497
C33	H34	1.093284
C33	H36	1.093440
V37	O43	2.034496
V37	O38	1.569915
V37	O46	2.008445
V37	O44	1.990463
V39	O40	1.549965
V39	O43	1.928116
V39	O45	1.867103
V41	O45	2.066391
V41	O44	1.996394
V41	O42	1.832976
V41	O48	2.016812
V41	O47	2.046930
O42	H78	0.960438
O43	C49	1.416731
O44	C53	1.408458
O45	C57	1.410358
O46	C61	1.406369
O47	C65	1.401697
O48	C69	1.408232
C49	H51	1.091503
C49	H50	1.093103
C49	H52	1.092780
C53	H54	1.094084
C53	H56	1.094993
C53	H55	1.093871
C57	H59	1.092443
C57	H60	1.091417
C57	H58	1.092440
C61	H63	1.094857
C61	H62	1.094520
C61	H64	1.091809
C65	H66	1.094683
C65	H68	1.096079
C65	H67	1.094488
C69	H72	1.093149
C69	H70	1.093959
C69	H71	1.095776
O73	C74	1.384378
C74	H75	1.095259
C74	H77	1.095753
C74	H76	1.095583

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface	V1.0
A matrix	V1.0

area	1518.50
volume	5035.07
SCREENING CHARGE:
cosmo	-0.035426
correction	0.035642
total	0.000215

ENERGIES [a.u.]:
Total energy	-7516.7547311090739
Total energy + OC corr.	-7516.7546026607
Dielectric energy	-0.0183909701
Diel. energy + OC corr.	-0.0182625218

RADII [Angstroem]:

JOB |

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-49.790655	48.354335	-1.436321
y	1.592079	-0.462999	1.129079
z	28.954982	-28.629988	0.324995
μ [Debye]			4.7166

Quadrupole moment

	NUC	ELEC	TOTAL
xx	4868.174300	-5084.700232	-216.525932
yy	5947.755391	-6130.167460	-182.412068
zz	4959.150637	-5179.414457	-220.263820
xy	-105.206322	96.942951	-8.263371
xz	10.206812	-14.268397	-4.061585
yz	80.081070	-75.644365	4.436705


1/3 trace	-206.400607
Anisotropy	40.232247

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	206
Occupied orbitals beta	201
Secondary orbitals alpha	1296
Secondary orbitals beta	1301
Number of basis functions	1502

Final results


Total energy pbe0	-7516.754731109	Eh
D3 Dispersion correction	-0.124990991
Multiplicity (from alpha-beta)	6
<S^2>	8.802	(expected value: 8.750)

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Symmetry

Bond distances

Solvation input

JOB |

Electrostatic moments

Charge

Dipole moment

Quadrupole moment

Orbitals specifications

Final results