tolprocarb_CONF132_octanol

Title:	tolprocarb_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399854
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF132_octanol
F	0.838109	-4.546215	1.616891
F	-1.000834	-4.864974	0.558813
F	0.593998	-6.305897	0.389439
O	0.620100	-2.897030	-0.632755
O	2.693602	-2.499223	0.182428
O	-1.317863	0.677138	0.161860
N	1.139930	-0.845333	-0.024407
N	0.237619	2.063375	1.023562
C	1.935350	0.251493	0.495355
C	2.515800	1.129896	-0.624403
C	1.128374	1.041208	1.537578
C	3.314675	0.305812	-1.628405
C	3.393584	2.238151	-0.049543
C	1.589127	-2.097250	-0.119183
C	-0.914456	1.816842	0.387309
C	-1.717042	3.003521	-0.026370
C	-3.096526	2.854463	-0.152841
C	-1.150220	4.243840	-0.310149
C	-3.331174	5.175340	-0.793085
C	0.886226	-4.274764	-0.738319
C	-3.889429	3.927466	-0.519376
C	-1.949154	5.310781	-0.690389
C	-4.193238	6.325387	-1.214143
C	0.326390	-4.998246	0.466646
H	2.770385	-0.191428	1.044912
H	1.680214	1.592079	-1.162109
H	0.571680	0.338364	2.162039
H	1.823894	1.554369	2.198084
H	2.702887	-0.443418	-2.131344
H	3.724696	0.953426	-2.405338
H	4.154262	-0.205723	-1.152544
H	3.853888	2.816074	-0.852458
H	2.840397	2.945091	0.570082
H	4.201624	1.825488	0.559847
H	0.167625	-0.653083	-0.232231
H	0.480679	3.018016	1.230213
H	-3.557703	1.897218	0.052754
H	-0.078202	4.393164	-0.263815
H	1.950141	-4.493449	-0.834619
H	0.380153	-4.638517	-1.633096
H	-4.962227	3.793535	-0.592144
H	-1.486474	6.265176	-0.911715
H	-3.719442	7.283230	-1.000964
H	-4.389921	6.291985	-2.288091
H	-5.159832	6.305900	-0.710782

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.337629
F2	C24	1.337079
F3	C24	1.336984
O4	C14	1.357357
O4	C20	1.407167
O5	C14	1.213432
O6	C15	1.229833
N7	C9	1.451163
N7	C14	1.333438
N7	H35	1.012684
N8	H36	1.006540
N8	C15	1.338982
N8	C11	1.449994
C9	C11	1.536583
C9	C10	1.537001
C9	H25	1.093378
C10	C13	1.526171
C10	C12	1.524905
C10	H26	1.095876
C11	H27	1.092634
C11	H28	1.087819
C12	H30	1.091396
C12	H31	1.092254
C12	H29	1.090219
C13	H33	1.090741
C13	H34	1.092966
C13	H32	1.091122
C15	C16	1.491134
C16	C17	1.393266
C16	C18	1.392914
C17	H37	1.082253
C17	C21	1.383611
C18	H38	1.083359
C18	C22	1.386088
C19	C23	1.497682
C19	C22	1.392433
C19	C21	1.394186
C20	H39	1.090418
C20	H40	1.090437
C20	C24	1.512873
C21	H41	1.083572
C22	H42	1.083479
C23	H45	1.089980
C23	H43	1.089675
C23	H44	1.092321

Solvation input


CPCM Dielectric	-0.03721516Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31898710	Eh
Nuclear Repulsion	2127.16691441	Eh
Electronic Energy	-3384.48590151	Eh
One Electron Energy	-5950.41163949	Eh
Two Electron Energy	2565.92573798	Eh
Potential Energy	-2509.52064351	Eh
Kinetic Energy	1252.20165641	Eh
Virial Ratio	2.00408667
Dispersion correction	-0.021150801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.82251	-6.88196	-0.05945
y	52.66936	-49.05945	3.60991
z	-10.30532	9.89196	-0.41336
μ [Debye]			9.23687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3189871	Eh
Final Single Point Energy	-1257.3401379
CPCM Dielectric	-0.03721516	Eh
Nuclear Repulsion	2127.16691441	Eh
Dispersion correction	-0.021150801	Eh

Report data

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