tolprocarb_CONF137_octanol

Title:	tolprocarb_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399852
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_CONF137_octanol
F	-2.618522	-3.258726	0.308220
F	-1.638210	-1.546857	-0.574323
F	-1.162330	-3.528093	-1.259897
O	0.841867	-2.480390	0.305965
O	0.856905	-0.572012	1.521083
O	1.022611	2.799147	0.745852
N	2.327434	-0.931559	-0.183260
N	0.987654	1.409184	-1.031291
C	3.036111	0.332406	-0.137441
C	4.533068	0.094226	-0.375491
C	2.422888	1.309289	-1.153372
C	5.112248	-0.833332	0.687797
C	5.310535	1.406648	-0.403941
C	1.304648	-1.246518	0.619174
C	0.395787	2.095894	-0.037140
C	-1.083402	1.941711	0.069333
C	-1.903573	1.747083	-1.039510
C	-1.664715	1.996539	1.333051
C	-3.859002	1.631721	0.381436
C	-0.370084	-2.911758	0.880632
C	-3.272455	1.601836	-0.882342
C	-3.031566	1.833586	1.484492
C	-5.334031	1.428568	0.548955
C	-1.452964	-2.809985	-0.168572
H	2.912985	0.745511	0.866184
H	4.644787	-0.388273	-1.355179
H	2.861691	2.299010	-1.037452
H	2.645455	0.974544	-2.168386
H	6.174463	-1.006906	0.508019
H	5.014398	-0.395941	1.684430
H	4.623148	-1.807475	0.704420
H	5.043257	2.040136	-1.249830
H	5.149141	1.982575	0.510545
H	6.380919	1.210043	-0.481763
H	2.554848	-1.567928	-0.934411
H	0.437033	0.735908	-1.539742
H	-1.487124	1.730893	-2.039623
H	-1.046244	2.155577	2.207092
H	-0.653168	-2.331140	1.760084
H	-0.252495	-3.953903	1.180900
H	-3.894714	1.465690	-1.758911
H	-3.462375	1.865604	2.478284
H	-5.579796	0.364333	0.572583
H	-5.697237	1.865348	1.478826
H	-5.896676	1.868794	-0.274384

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	1.336871
F2	C24	1.339568
F3	C24	1.338334
O4	C14	1.354513
O4	C20	1.408952
O5	C14	1.211970
O6	C15	1.224969
N7	C9	1.449803
N7	H35	1.010401
N7	C14	1.337606
N8	H36	1.007475
N8	C11	1.443877
N8	C15	1.345442
C9	H25	1.092282
C9	C11	1.537029
C9	C10	1.534366
C10	H26	1.097759
C10	C12	1.525252
C10	C13	1.525685
C11	H28	1.091716
C11	H27	1.088822
C12	H29	1.091214
C12	H31	1.090160
C12	H30	1.092778
C13	H34	1.091069
C13	H33	1.092714
C13	H32	1.090079
C15	C16	1.491009
C16	C18	1.392090
C16	C17	1.392872
C17	H37	1.083475
C17	C21	1.385509
C18	C22	1.384836
C18	H38	1.082473
C19	C22	1.393604
C19	C23	1.498347
C19	C21	1.393580
C20	H39	1.091187
C20	H40	1.090896
C20	C24	1.511230
C21	H41	1.083566
C22	H42	1.083625
C23	H43	1.092499
C23	H45	1.090071
C23	H44	1.089658

Solvation input


CPCM Dielectric	-0.04445917Eh
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	-1257.31855826	Eh
Nuclear Repulsion	2270.02900442	Eh
Electronic Energy	-3527.34756268	Eh
One Electron Energy	-6236.48849743	Eh
Two Electron Energy	2709.14093474	Eh
Potential Energy	-2509.51265358	Eh
Kinetic Energy	1252.19409532	Eh
Virial Ratio	2.00409239
Dispersion correction	-0.023344225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82618	-23.35903	0.46715
y	18.44558	-20.45291	-2.00733
z	1.60657	-3.45028	-1.84370
μ [Debye]			7.02882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31855826	Eh
Final Single Point Energy	-1257.34190249
CPCM Dielectric	-0.04445917	Eh
Nuclear Repulsion	2270.02900442	Eh
Dispersion correction	-0.023344225	Eh

Report data

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