/Ethyl_Optimizations 15_V_IV_6_OCH3_12

Title:	/Ethyl_Optimizations 15_V_IV_6_OCH3_12_F
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330430
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C24H60FO18V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

109
/Ethyl_Optimizations 15_V_IV_6_OCH3_12_F
F	0.922668	-0.066709	-0.062528
V	-2.902731	-1.402741	-0.002081
V	2.593281	1.289928	-0.021615
V	-0.272626	-3.088568	-0.095288
V	0.082302	3.084256	-0.056477
V	2.430267	-1.604590	-0.034197
V	-2.727434	1.715577	0.022848
O	-4.307604	-2.111901	0.026666
O	-0.397575	-4.653212	-0.218028
O	0.145421	4.654193	-0.156754
O	3.705550	-2.539876	0.040542
O	-4.044338	2.576558	0.072285
O	-3.226806	0.189416	-1.156862
O	2.967036	-0.188343	1.297702
O	-1.578276	-2.119675	-1.236354
O	1.360244	2.329942	1.188547
O	-1.768965	-2.567841	1.138469
O	1.503712	2.438635	-1.260110
O	1.220548	-2.605371	-1.287744
O	-1.463009	2.725271	1.175215
O	1.081966	-2.508636	1.162305
O	-1.332947	2.297563	-1.206705
O	3.019128	-0.180562	-1.320267
O	-2.668819	0.138839	1.199103
C	-4.200747	0.251843	-2.179001
H	-3.991023	1.130080	-2.803170
H	-4.088224	-0.633547	-2.817984
C	-1.414800	-1.837585	-2.609684
C	1.255935	2.090205	2.568042
H	-1.922718	-0.899222	-2.835728
H	-0.351410	-1.678205	-2.800054
H	0.204847	2.122004	2.866938
C	-2.262169	-3.394828	2.173150
C	2.026554	3.115280	-2.377675
H	-1.410091	-3.751019	2.764905
H	1.195885	3.441537	-3.016596
H	-2.884621	-2.783205	2.839444
H	2.615239	2.399322	-2.963785
C	1.661137	-3.327677	-2.411882
C	-1.856831	3.590067	2.221540
H	2.329228	-2.679822	-2.992148
H	-2.548421	3.046855	2.879029
H	0.797941	-3.549166	-3.052587
H	-0.969768	3.834825	2.818330
C	1.003123	-2.270312	2.543702
C	-1.208023	2.028098	-2.586454
H	-0.045311	-2.188293	2.842293
H	-0.173638	1.739757	-2.784752
H	1.467001	-1.302529	2.754019
H	-1.830899	1.167137	-2.832000
C	3.972268	-0.227837	-2.339754
C	-2.314627	0.108662	2.566547
H	3.752745	-1.089326	-2.985771
H	-1.647957	0.949353	2.767237
H	3.860132	0.667646	-2.966732
H	-1.744605	-0.803140	2.753548
O	3.968219	2.071773	0.049764
C	3.958304	-0.250331	2.285385
H	3.760376	-1.127945	2.917785
H	3.858132	0.634375	2.930814
H	1.609736	1.075320	2.769682
C	2.875805	4.309003	-1.997622
H	3.259714	4.796533	-2.899030
H	2.277155	5.027253	-1.434419
H	3.714476	3.989241	-1.377958
C	5.397271	-0.320040	-1.838307
H	6.093291	-0.355301	-2.682553
H	5.630854	0.548907	-1.221753
H	5.522009	-1.221899	-1.237488
C	2.365891	-4.615212	-2.042945
H	2.692325	-5.135618	-2.948620
H	3.235079	-4.400400	-1.419914
H	1.687277	-5.264332	-1.486645
C	-1.977303	-2.965402	-3.444390
H	-1.822866	-2.771009	-4.509343
H	-1.493210	-3.910424	-3.186461
H	-3.048969	-3.078366	-3.260638
C	-5.613420	0.325906	-1.644142
H	-5.834288	-0.556963	-1.043108
H	-5.734792	1.216818	-1.026750
H	-6.320525	0.373361	-2.477494
C	-1.624220	3.236641	-3.393571
H	-1.495039	3.049214	-4.463120
H	-2.673213	3.478947	-3.204382
H	-1.025258	4.107115	-3.115067
C	-2.504294	4.864459	1.726567
H	-2.772300	5.495621	2.579084
H	-1.810142	5.410862	1.086464
H	-3.406803	4.636134	1.158513
C	-3.553038	0.170411	3.429986
H	-4.210617	-0.676258	3.216992
H	-3.284419	0.146861	4.489581
H	-4.112598	1.087889	3.231120
C	-3.055281	-4.576912	1.661539
H	-2.430458	-5.191858	1.012359
H	-3.395132	-5.184270	2.505693
H	-3.924818	-4.235987	1.098630
C	1.693680	-3.380204	3.305586
H	2.735984	-3.458034	2.987976
H	1.665409	-3.188918	4.382402
H	1.209287	-4.339683	3.106066
C	5.372872	-0.324776	1.753496
H	5.592144	0.557167	1.151473
H	6.080038	-0.370351	2.588036
H	5.493800	-1.216551	1.138295
C	2.065251	3.110188	3.338636
H	2.014435	2.915144	4.413947
H	3.110169	3.073625	3.022153
H	1.691331	4.119258	3.146244

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	7

Bond distances

Atom1	Atom2	Distance
F1	V6	2.153772
F1	V3	2.152460
V2	O13	1.993366
V2	O17	1.985885
V2	O24	1.968255
V2	O15	1.947205
V2	O8	1.573977
V3	O16	2.016557
V3	O14	2.016327
V3	O18	2.010114
V3	O23	2.007531
V3	O57	1.583297
V4	O17	2.008069
V4	O15	1.986330
V4	O19	1.971041
V4	O21	1.937209
V4	O9	1.574417
V5	O20	2.008463
V5	O22	1.986163
V5	O18	1.971285
V5	O16	1.937062
V5	O10	1.574402
V6	O14	2.016887
V6	O21	2.016639
V6	O19	2.009070
V6	O23	2.007134
V6	O11	1.583254
V7	O13	1.992549
V7	O20	1.986505
V7	O24	1.968022
V7	O22	1.948103
V7	O12	1.574156
O13	C25	1.413233
O14	C58	1.400704
O15	C28	1.411501
O16	C29	1.404051
O17	C33	1.413408
O18	C34	1.407183
O19	C39	1.406957
O20	C40	1.413423
O21	C45	1.404020
O22	C46	1.411355
O23	C51	1.396448
O24	C52	1.412892
C25	C78	1.512350
C25	H27	1.097669
C25	H26	1.097666
C28	C74	1.511660
C28	H31	1.091989
C28	H30	1.090688
C29	C106	1.513002
C29	H61	1.093538
C29	H32	1.093223
C33	C94	1.512645
C33	H37	1.097942
C33	H35	1.096852
C34	C62	1.513486
C34	H36	1.097577
C34	H38	1.096663
C39	C70	1.513453
C39	H43	1.097574
C39	H41	1.096709
C40	C86	1.512707
C40	H42	1.098029
C40	H44	1.096789
C45	C98	1.513008
C45	H49	1.093627
C45	H47	1.093205
C46	C82	1.511699
C46	H48	1.091978
C46	H50	1.090651
C51	C66	1.513468
C51	H53	1.098950
C51	H55	1.098893
C52	C90	1.510960
C52	H54	1.091553
C52	H56	1.091457
C58	C102	1.513094
C58	H60	1.099689
C58	H59	1.099687
C62	H63	1.094353
C62	H64	1.091542
C62	H65	1.090687
C66	H67	1.094733
C66	H69	1.090822
C66	H68	1.090765
C70	H71	1.094362
C70	H73	1.091487
C70	H72	1.090779
C74	H75	1.093510
C74	H77	1.093158
C74	H76	1.092676
C78	H81	1.093949
C78	H80	1.090700
C78	H79	1.090635
C82	H83	1.093505
C82	H84	1.093110
C82	H85	1.092723
C86	H87	1.094065
C86	H88	1.090933
C86	H89	1.090569
C90	H92	1.093367
C90	H91	1.092989
C90	H93	1.092896
C94	H96	1.094065
C94	H95	1.090870
C94	H97	1.090500
C98	H100	1.094039
C98	H101	1.093181
C98	H99	1.092397
C102	H104	1.094814
C102	H105	1.090118
C102	H103	1.090108
C106	H107	1.094038
C106	H109	1.093185
C106	H108	1.092406

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-10.253253	9.005665	-1.247588
y	-7.016503	7.115070	0.098567
z	-4.103869	4.149271	0.045402
μ [Debye]			3.1830

Quadrupole moment

	NUC	ELEC	TOTAL
xx	12757.936920	-13081.024521	-323.087601
yy	11558.514805	-11881.660998	-323.146193
zz	5393.286922	-5651.541653	-258.254730
xy	-86.087352	86.109426	0.022074
xz	-51.785403	51.093888	-0.691515
yz	38.127398	-38.496090	-0.368692


1/3 trace	-301.496175
Anisotropy	64.876399

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	251
Occupied orbitals beta	245
Secondary orbitals alpha	1712
Secondary orbitals beta	1718
Number of basis functions	1963

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-8066.906923468	Eh
D3 Dispersion correction	-0.146892128
Multiplicity (from alpha-beta)	7
<S^2>	12.078	(expected value: 12.000)

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