/Methyl_Optimizations 15_V_IV_6_OCH3_12

Title:	/Methyl_Optimizations 15_V_IV_6_OCH3_12_F
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330450
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C12H36FO18V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

73
/Methyl_Optimizations 15_V_IV_6_OCH3_12_F
F	-0.907609	-0.016931	0.042270
V	2.935764	-1.268976	-0.026966
V	-2.676034	1.277705	-0.024936
V	2.655096	1.822582	0.017127
V	-2.419857	-1.616813	-0.008487
V	-0.196193	3.062083	0.013332
V	0.331056	-2.967320	-0.000695
O	4.339849	-1.972302	-0.049667
O	3.914580	2.761897	0.052030
O	-3.595501	-2.668081	-0.049957
O	-0.275195	4.629866	0.087634
O	0.510166	-4.527528	0.052035
O	1.783644	-2.341399	-1.233440
O	-1.619754	2.430389	1.240935
O	2.771059	0.294664	-1.214386
O	-3.131594	-0.213769	1.229088
O	3.150014	0.288779	1.191220
O	-3.043163	-0.228259	-1.316140
O	1.375743	2.733763	-1.188391
O	-1.142937	-2.544012	1.255139
O	1.190080	2.309024	1.209649
O	-1.056037	-2.435455	-1.239485
O	-1.444337	2.294724	-1.257118
O	1.630376	-2.058070	1.185376
C	2.321250	-3.221341	-2.189028
H	1.529249	-3.581668	-2.853213
H	3.079974	-2.710789	-2.792323
H	2.786860	-4.083431	-1.701740
C	2.497006	0.307560	-2.593876
C	-2.794081	-0.193260	2.581070
H	3.408727	0.550950	-3.149680
H	-3.189245	-1.085784	3.080327
H	2.133006	-0.670036	-2.911113
H	1.727126	1.048320	-2.813346
H	-1.707763	-0.163697	2.727012
C	4.213990	0.380440	2.103820
C	-4.320907	-0.343712	-1.887005
H	5.167314	0.495103	1.578681
H	-4.371093	-1.248389	-2.503966
H	4.074955	1.246656	2.759815
H	-4.526444	0.531551	-2.513473
H	4.262968	-0.523697	2.719861
H	-5.100412	-0.407620	-1.121287
C	1.797257	3.699896	-2.116276
C	-1.603984	-3.532418	2.140052
H	2.236477	4.561178	-1.603567
H	-2.076490	-4.356123	1.596074
H	2.547651	3.275675	-2.792834
H	-2.341559	-3.105113	2.826781
H	0.946596	4.048728	-2.710570
H	-0.770343	-3.932433	2.728622
C	0.901666	1.747136	2.469894
C	-0.944681	-2.166278	-2.607472
H	0.316404	0.834615	2.345842
H	-1.774400	-1.531289	-2.926313
H	-0.969167	-3.102287	-3.178906
H	0.324385	2.458538	3.064352
H	-0.009329	-1.641823	-2.826601
C	-1.139304	1.761729	-2.518013
C	1.479894	-1.874916	2.569934
H	-0.643214	0.793343	-2.413782
H	2.036760	-0.995936	2.896010
H	-2.064129	1.614772	-3.083443
H	1.851009	-2.757347	3.102541
H	-0.492130	2.444119	-3.076493
H	0.424138	-1.727032	2.805711
O	-4.019912	2.099135	-0.122062
C	-2.258163	3.334025	2.102729
H	-2.929573	2.797251	2.780749
H	-2.849185	4.062653	1.538860
H	-1.517389	3.875602	2.702482
H	-3.233404	0.683593	3.069457
H	1.830193	1.518409	2.996609

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
V2	O15	1.970295
V2	O8	1.570554
V2	O13	1.983192
V2	O17	1.989091
V2	O24	1.948456
V3	O23	2.017344
V3	O67	1.578033
V3	O14	2.011675
V3	O18	2.017404
V3	O16	2.001152
V4	O9	1.571570
V4	O19	1.979967
V4	O21	1.950643
V4	O17	1.993987
V4	O15	1.965860
V5	O16	2.001673
V5	O20	2.021627
V5	O18	2.006626
V5	O22	2.011352
V5	O10	1.577663
V6	O14	1.983071
V6	O11	1.571530
V6	O23	1.939264
V6	O19	2.005721
V6	O21	1.979905
V7	O24	1.980336
V7	O12	1.571341
V7	O13	2.005355
V7	O20	1.982161
V7	O22	1.934297
O13	C25	1.405869
O14	C68	1.402430
O15	C29	1.406508
O16	C30	1.393625
O17	C36	1.404738
O18	C37	1.404224
O19	C44	1.404300
O20	C45	1.404487
O21	C52	1.409652
O22	C53	1.398659
O23	C59	1.402492
O24	C60	1.404703
C25	H26	1.094643
C25	H28	1.094277
C25	H27	1.095578
C29	H31	1.095168
C29	H34	1.090692
C29	H33	1.090334
C30	H35	1.096477
C30	H32	1.096362
C30	H72	1.095627
C36	H38	1.094415
C36	H40	1.095440
C36	H42	1.095157
C37	H43	1.094549
C37	H39	1.096175
C37	H41	1.095808
C44	H46	1.094346
C44	H50	1.094757
C44	H48	1.095803
C45	H47	1.094378
C45	H51	1.096077
C45	H49	1.094624
C52	H73	1.091746
C52	H54	1.091153
C52	H57	1.092119
C53	H58	1.094511
C53	H55	1.092384
C53	H56	1.096927
C59	H65	1.093797
C59	H61	1.093042
C59	H63	1.093896
C60	H64	1.095482
C60	H66	1.091824
C60	H62	1.090428
C68	H70	1.094602
C68	H69	1.094819
C68	H71	1.096246

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	34.076366	-32.667035	1.409332
y	23.427469	-23.600872	-0.173403
z	-1.856073	1.890460	0.034387
μ [Debye]			3.6102

Quadrupole moment

	NUC	ELEC	TOTAL
xx	8163.499313	-8424.878443	-261.379130
yy	7552.324526	-7813.778963	-261.454437
zz	2841.884710	-3037.471406	-195.586696
xy	24.198912	-24.084814	0.114098
xz	-68.107120	66.409933	-1.697187
yz	-1.209424	0.821793	-0.387631


1/3 trace	-239.473421
Anisotropy	65.899437

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	203
Occupied orbitals beta	197
Secondary orbitals alpha	1244
Secondary orbitals beta	1250
Number of basis functions	1447

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-7595.473903131	Eh
D3 Dispersion correction	-0.103425286
Multiplicity (from alpha-beta)	7
<S^2>	12.079	(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