/Propyl_Optimizations 12_V_IV_5_OCH3_10_HOCH3_2

Title:	/Propyl_Optimizations 12_V_IV_5_OCH3_10_HOCH3_2_Cl
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330420
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C36H86ClO17V5
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

145
/Propyl_Optimizations 12_V_IV_5_OCH3_10_HOCH3_2_Cl
V	-0.159766	-2.632799	-0.091444
V	2.785240	-1.518505	0.331947
V	-3.597386	1.787835	0.136588
V	3.903111	1.366600	-0.147409
V	-2.965181	-1.220390	-0.545943
O	-0.272359	-4.196429	-0.074588
O	3.824192	-2.584901	0.831744
O	-4.903411	2.429806	-0.479853
O	5.431088	1.579735	0.211146
O	-4.097511	-2.170527	-1.087063
O	-1.342596	-1.931864	-1.521726
O	1.534887	-2.195666	-1.032304
O	3.192807	3.074978	0.866371
O	1.116456	-2.051720	1.327384
O	3.809435	-0.438511	-0.980077
O	-3.959855	-0.083937	0.711354
O	2.946709	0.238714	1.190179
O	-2.810411	0.576164	-1.288144
O	3.329207	2.187640	-1.692662
O	-1.769254	-1.932485	0.842389
C	-2.188465	-2.237511	2.154485
C	-2.997814	-3.516529	2.186833
H	-2.766426	-1.393327	2.541454
H	-1.310986	-2.336337	2.795748
C	-3.465277	-3.850339	3.592071
H	-3.851806	-3.409455	1.509170
H	-2.383361	-4.324914	1.777414
H	-4.048175	-4.773581	3.608541
H	-2.616494	-3.980781	4.270095
H	-4.093141	-3.052241	3.999352
C	2.667498	0.653566	2.516198
C	3.940009	0.865970	3.310369
H	2.043231	-0.104502	2.992808
H	2.089064	1.578385	2.477449
C	4.783318	-0.389818	3.444106
H	4.524273	1.650717	2.820490
H	3.654654	1.249365	4.296916
H	5.065282	-0.773843	2.462497
H	5.700379	-0.191936	4.004069
H	4.237520	-1.183007	3.964688
C	1.212867	-2.459112	2.679083
C	0.938644	-3.935417	2.892739
H	0.529846	-1.852618	3.285963
H	2.228543	-2.243538	3.030259
C	1.960715	-4.843661	2.232426
H	0.921521	-4.102813	3.976654
H	-0.061473	-4.179680	2.521839
H	1.969448	-4.691683	1.153390
H	2.968129	-4.637510	2.601329
H	1.726099	-5.893876	2.422057
C	4.015686	4.210217	1.127161
C	4.537721	4.878453	-0.128043
H	4.848816	3.845329	1.731903
H	3.423433	4.911584	1.725065
C	3.447614	5.463734	-1.007686
H	5.235345	5.661915	0.194071
H	5.120949	4.142678	-0.689111
H	3.879485	5.975559	-1.871863
H	2.795042	4.671474	-1.375562
H	2.827302	6.176698	-0.457902
C	-4.994013	-0.414150	1.604902
C	-6.346129	-0.381576	0.921618
H	-4.958035	0.298651	2.437611
H	-4.820199	-1.418046	2.011734
C	-7.466516	-0.749218	1.878780
H	-6.499895	0.620175	0.510181
H	-6.316777	-1.074399	0.074989
H	-8.439062	-0.723150	1.381885
H	-7.329247	-1.756763	2.284264
H	-7.507637	-0.055737	2.724158
C	-1.451335	-2.294201	-2.882819
C	-1.373511	-3.791356	-3.119987
H	-0.674538	-1.773138	-3.456693
H	-2.416227	-1.933687	-3.256575
C	-2.522719	-4.566263	-2.500182
H	-1.349472	-3.943674	-4.206144
H	-0.426890	-4.175699	-2.726914
H	-2.429081	-5.633683	-2.714708
H	-2.530170	-4.439906	-1.417851
H	-3.485987	-4.215566	-2.877022
C	1.912005	-2.513968	-2.351108
C	2.756092	-3.770282	-2.391066
H	2.447915	-1.660514	-2.779150
H	1.017519	-2.659122	-2.957421
C	3.180627	-4.119368	-3.806343
H	3.630289	-3.631812	-1.746523
H	2.174594	-4.585224	-1.947803
H	2.312101	-4.282036	-4.451521
H	3.775527	-3.315786	-4.251028
H	3.784811	-5.028686	-3.826855
C	4.816477	-0.811628	-1.894734
C	6.078807	-1.300765	-1.214817
H	5.040250	0.059588	-2.523984
H	4.436690	-1.596974	-2.559384
C	7.129387	-1.707118	-2.234043
H	6.452432	-0.502764	-0.568619
H	5.820672	-2.144011	-0.568475
H	8.038766	-2.063085	-1.744758
H	6.766730	-2.511422	-2.882562
H	7.406956	-0.865223	-2.875572
C	2.534030	1.746645	-2.739533
C	1.053864	1.921258	-2.425409
H	2.724031	0.684637	-2.971875
H	2.786270	2.321232	-3.644123
C	0.608548	1.070645	-1.253028
H	0.864257	2.976350	-2.202526
H	0.474355	1.662448	-3.320473
H	0.767915	0.010482	-1.458640
H	1.151306	1.335002	-0.343898
H	-0.444419	1.210277	-1.018461
C	-2.472318	1.028486	-2.583432
C	-3.699362	1.335222	-3.421271
H	-1.845748	0.273643	-3.068578
H	-1.864813	1.931212	-2.481138
C	-4.567608	0.124766	-3.714725
H	-4.291381	2.088235	-2.892271
H	-3.352452	1.793414	-4.355202
H	-4.903407	-0.351161	-2.791987
H	-5.454648	0.407305	-4.286914
H	-4.023218	-0.625736	-4.296200
O	-3.459354	2.202898	1.926662
O	-2.144716	3.177488	-0.395627
C	-2.513393	4.400210	-1.037539
C	-3.116639	5.390697	-0.067846
H	-3.230757	4.137443	-1.818382
H	-1.612200	4.811584	-1.502959
C	-3.559120	6.659251	-0.776124
H	-3.964174	4.910148	0.429423
H	-2.370008	5.619451	0.698135
H	-4.317319	6.444005	-1.535154
H	-3.989494	7.374527	-0.071948
H	-2.717472	7.150010	-1.273931
C	-2.574106	2.911095	2.727677
C	-1.650984	1.959209	3.476900
H	-3.144944	3.513774	3.451855
H	-1.956830	3.612925	2.150300
C	-0.852935	1.083497	2.528976
H	-0.975107	2.549282	4.107063
H	-2.257938	1.335076	4.143931
H	-0.217506	1.693495	1.882397
H	-0.213696	0.379892	3.065591
H	-1.518660	0.493164	1.896085
H	2.258307	3.381332	0.688873
H	-1.270251	3.344328	0.070803
Cl	0.423229	4.150423	0.675597

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
V1	O14	1.994860
V1	O20	1.988199
V1	O12	1.986996
V1	O11	1.983961
V1	O6	1.567769
V2	O14	2.014958
V2	O15	1.984129
V2	O12	1.970561
V2	O17	1.962257
V2	O7	1.570484
V3	O122	2.079576
V3	O18	2.029122
V3	O16	1.991299
V3	O121	1.842741
V3	O8	1.580451
V4	O13	2.109702
V4	O17	1.993985
V4	O15	1.990109
V4	O19	1.841542
V4	O9	1.583888
V5	O11	2.022654
V5	O20	1.965906
V5	O16	1.965120
V5	O18	1.949981
V5	O10	1.574084
O11	C71	1.412688
O12	C81	1.408111
O13	C51	1.426151
O13	H143	0.999324
O14	C41	1.415046
O15	C91	1.410655
O16	C61	1.406041
O17	C31	1.417176
O18	C111	1.413037
O19	C101	1.386623
O20	C21	1.410806
C21	C22	1.513929
C21	H23	1.093815
C21	H24	1.091308
C22	C25	1.518106
C22	H26	1.095443
C22	H27	1.094834
C25	H29	1.094150
C25	H30	1.094098
C25	H28	1.091979
C31	C32	1.514961
C31	H33	1.091575
C31	H34	1.091502
C32	C35	1.518572
C32	H37	1.096218
C32	H36	1.094155
C35	H40	1.094555
C35	H39	1.092573
C35	H38	1.091116
C41	C42	1.516681
C41	H43	1.096657
C41	H44	1.096081
C42	C45	1.518404
C42	H46	1.096899
C42	H47	1.094287
C45	H50	1.092682
C45	H49	1.092460
C45	H48	1.089722
C51	C52	1.514793
C51	H54	1.095521
C51	H53	1.092228
C52	C55	1.518111
C52	H56	1.097383
C52	H57	1.093762
C55	H60	1.093329
C55	H58	1.093288
C55	H59	1.090348
C61	C62	1.515307
C61	H64	1.097056
C61	H63	1.096715
C62	C65	1.518745
C62	H67	1.094370
C62	H66	1.093814
C65	H69	1.094718
C65	H70	1.094198
C65	H68	1.092442
C71	C72	1.517820
C71	H73	1.097384
C71	H74	1.095756
C72	C75	1.518328
C72	H76	1.097049
C72	H77	1.094677
C75	H78	1.092784
C75	H80	1.092192
C75	H79	1.089707
C81	C82	1.514069
C81	H83	1.094898
C81	H84	1.090317
C82	C85	1.518255
C82	H86	1.094911
C82	H87	1.094875
C85	H89	1.094256
C85	H88	1.094099
C85	H90	1.091933
C91	C92	1.514932
C91	H93	1.097748
C91	H94	1.096707
C92	C95	1.519099
C92	H97	1.093369
C92	H96	1.092691
C95	H99	1.094989
C95	H100	1.094254
C95	H98	1.092283
C101	C102	1.523172
C101	H103	1.103605
C101	H104	1.100936
C102	C105	1.515363
C102	H107	1.097248
C102	H106	1.094919
C105	H108	1.091614
C105	H109	1.091324
C105	H110	1.087777
C111	C112	1.517135
C111	H113	1.094415
C111	H114	1.092905
C112	C115	1.518279
C112	H117	1.096592
C112	H116	1.094238
C115	H120	1.094407
C115	H119	1.092734
C115	H118	1.091197
O121	C133	1.388104
O122	C123	1.429344
O122	H144	1.005028
C123	C124	1.511712
C123	H126	1.094529
C123	H125	1.092416
C124	C127	1.518775
C124	H128	1.093855
C124	H129	1.093852
C127	H130	1.094222
C127	H132	1.094087
C127	H131	1.092110
C133	C134	1.523015
C133	H135	1.101595
C133	H136	1.098617
C134	C137	1.517337
C134	H139	1.096752
C134	H138	1.096404
C137	H140	1.092672
C137	H142	1.091895
C137	H141	1.091624

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	15.220580	-15.234524	-0.013944
y	-20.580499	18.709403	-1.871096
z	-38.731846	38.317042	-0.414804
μ [Debye]			4.8714

Quadrupole moment

	NUC	ELEC	TOTAL
xx	23458.331761	-23853.105057	-394.773296
yy	15712.897521	-16079.895393	-366.997872
zz	7482.859787	-7804.958765	-322.098977
xy	-462.207963	462.073184	-0.134778
xz	-654.874136	654.691320	-0.182816
yz	280.202456	-283.070072	-2.867616


1/3 trace	-361.290048
Anisotropy	63.712598

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	288
Occupied orbitals beta	283
Secondary orbitals alpha	2133
Secondary orbitals beta	2138
Number of basis functions	2421

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-7880.579930004	Eh
D3 Dispersion correction	-0.191905416
Multiplicity (from alpha-beta)	6
<S^2>	8.812	(expected value: 8.750)

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