/Methyl_B3LYP 14_V_IV_6_OCH3_12_HOCH3_2

Title:	/Methyl_B3LYP 14_V_IV_6_OCH3_12_HOCH3_2_F
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330342
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C14H44FO20V6
Calculation type:	Single point
Method(s):	U-DFT (b3-lyp, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å]

85
/Methyl_B3LYP 14_V_IV_6_OCH3_12_HOCH3_2_F
F	-0.706572	-1.119378	-0.098480
V	3.782629	0.013293	-0.002194
V	-3.140526	0.967490	-0.215404
V	-0.034136	-3.057146	0.247732
V	-0.929391	3.148667	-0.002425
V	-2.732074	-2.068909	-0.055075
V	2.153262	2.693600	0.216486
O	5.329680	0.299244	-0.029568
O	0.384018	-4.539928	0.601178
O	-1.460130	4.627724	-0.040613
O	-4.087281	-2.871766	-0.087125
O	3.065204	3.954512	0.419938
O	2.954401	1.270186	1.326841
O	-3.075891	-0.622856	-1.408832
O	1.113795	-2.092720	1.645133
O	-1.715624	1.869131	-1.249526
O	3.374687	-1.292943	-1.384150
O	-2.311894	2.233065	1.098386
O	-1.668344	-2.930938	1.407973
O	0.745993	3.277564	-1.067207
O	-1.497506	-3.272970	-1.099215
O	0.486108	2.739093	1.290390
O	-3.156131	-0.470572	1.075362
O	2.803716	1.394831	-1.082195
C	3.637468	1.460639	2.540300
H	3.084922	2.143342	3.193728
H	3.755387	0.495701	3.042557
H	4.628943	1.887899	2.356281
C	0.531700	-1.152753	2.526911
C	-1.120340	1.310537	-2.402465
H	1.315612	-0.733521	3.163302
H	-0.439481	2.034408	-2.851853
H	0.038900	-0.358468	1.964221
H	-0.211556	-1.660315	3.141434
H	-0.570198	0.405750	-2.132775
C	4.173349	-1.485642	-2.509353
C	-3.120485	2.972598	1.979863
H	3.563469	-1.764865	-3.380638
H	-3.787236	2.303672	2.532461
H	4.732903	-0.581198	-2.777299
H	-3.727789	3.695786	1.427462
H	4.910263	-2.285276	-2.342895
H	-2.498149	3.518001	2.698314
C	-2.165508	-4.107118	1.998046
C	0.935611	4.343828	-1.962822
H	-3.097176	-3.885278	2.530721
H	1.925879	4.280706	-2.424842
H	-2.373298	-4.876047	1.247708
H	0.852695	5.302322	-1.441785
H	-1.427616	-4.503758	2.702598
H	0.175496	4.312926	-2.752019
C	-1.324260	-3.052495	-2.468196
C	0.332772	2.426605	2.651889
H	-1.024325	-2.018718	-2.675267
H	0.531068	3.312986	3.263973
H	1.024526	1.632710	2.931941
H	-2.263332	-3.260326	-2.994231
H	-0.683645	2.076656	2.840419
C	-3.097421	-0.410350	2.470968
C	2.641203	1.378965	-2.474915
H	-2.758003	-1.369853	2.866664
H	3.581443	1.649514	-2.968631
H	-2.394035	0.362330	2.796398
H	1.866428	2.083556	-2.775644
H	-4.088991	-0.184581	2.881100
H	2.343948	0.379937	-2.799246
O	-4.561863	1.587845	-0.466051
C	-4.021102	-0.768458	-2.434772
H	-5.008527	-1.008105	-2.026725
H	-3.719374	-1.573724	-3.112337
H	-4.100810	0.159218	-3.012693
H	-1.895674	1.050896	-3.126506
H	-0.557422	-3.720810	-2.872859
O	1.424797	-2.843734	-1.234028
C	1.983748	-4.047094	-1.730053
H	2.688312	-4.476637	-1.012130
H	1.183746	-4.768576	-1.888390
H	2.495290	-3.857141	-2.677906
O	3.463825	-1.394209	1.290624
C	4.226529	-2.566306	1.225170
H	5.248112	-2.380315	1.579244
H	3.773930	-3.343486	1.853803
H	4.291300	-2.954073	0.200367
H	2.088990	-1.797891	1.450062
H	2.182290	-2.142483	-1.244612

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	V4	2.080139
V2	O24	2.008313
V2	O8	1.573494
V2	O13	2.008002
V2	O79	1.937544
V2	O17	1.944858
V3	O67	1.570944
V3	O16	1.978058
V3	O18	2.003586
V3	O14	1.989384
V3	O23	1.932444
V4	O19	2.008164
V4	O21	2.000575
V4	O15	2.049534
V4	O9	1.580638
V4	O74	2.090369
V5	O18	1.990332
V5	O10	1.571862
V5	O16	1.952085
V5	O20	1.989294
V5	O22	1.960295
V6	O11	1.575498
V6	O23	2.003096
V6	O19	2.003778
V6	O21	2.015973
V6	O14	2.010457
V7	O12	1.569372
V7	O22	1.983618
V7	O13	1.975049
V7	O20	1.992307
V7	O24	1.948452
O13	C25	1.405466
O14	C68	1.402561
O15	H84	1.037295
O15	C29	1.414180
O16	C30	1.412678
O17	C36	1.393224
O18	C37	1.406318
O19	C44	1.406684
O20	C45	1.405347
O21	C52	1.397403
O22	C53	1.405290
O23	C59	1.398138
O24	C60	1.402259
C25	H28	1.095188
C25	H27	1.094199
C25	H26	1.094696
C29	H31	1.093283
C29	H34	1.089811
C29	H33	1.091036
C30	H32	1.090646
C30	H35	1.092716
C30	H72	1.092151
C36	H40	1.096775
C36	H42	1.100075
C36	H38	1.099571
C37	H43	1.095873
C37	H41	1.094060
C37	H39	1.094250
C44	H50	1.094624
C44	H46	1.095883
C44	H48	1.094274
C45	H47	1.094567
C45	H49	1.094106
C45	H51	1.096158
C52	H54	1.096145
C52	H73	1.094732
C52	H57	1.096248
C53	H56	1.089597
C53	H55	1.095280
C53	H58	1.091381
C59	H65	1.096536
C59	H63	1.094391
C59	H61	1.091982
C60	H66	1.091608
C60	H62	1.095903
C60	H64	1.089570
C68	H69	1.094961
C68	H70	1.094800
C68	H71	1.095869
O74	H85	1.032308
O74	C75	1.416524
C75	H76	1.093769
C75	H78	1.093701
C75	H77	1.088857
O79	C80	1.399933
C80	H81	1.097084
C80	H82	1.097285
C80	H83	1.097625

Solvation input

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

area	1710.48
volume	5318.96
SCREENING CHARGE:
cosmo	0.948475
correction	0.049766
total	0.998241

ENERGIES [a.u.]:
Total energy	-7829.0813540263944
Total energy + OC corr.	-7829.0851647289
Dielectric energy	-0.0730935757
Diel. energy + OC corr.	-0.0769042781

RADII [Angstroem]:

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	43.774951	-43.227280	0.547672
y	-4.305697	4.301870	-0.003827
z	10.126794	-10.593161	-0.466367
μ [Debye]			1.8284

Quadrupole moment

	NUC	ELEC	TOTAL
xx	11010.965219	-11314.557963	-303.592744
yy	9670.625879	-9957.047495	-286.421616
zz	3259.313524	-3467.589200	-208.275676
xy	565.334105	-578.516592	-13.182486
xz	-52.567298	42.909757	-9.657541
yz	140.677240	-134.150788	6.526452


1/3 trace	-266.096679
Anisotropy	93.125782

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	221
Occupied orbitals beta	215
Secondary orbitals alpha	1398
Secondary orbitals beta	1404
Number of basis functions	1619

Final results


Total energy b3-lyp	-7829.081354026	Eh
D3 Dispersion correction	-0.185847783
Multiplicity (from alpha-beta)	7
<S^2>	12.056	(expected value: 12.000)

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