tolprocarb_CONF138_octanol

Title:	tolprocarb_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399851
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_CONF138_octanol
F	-1.292970	-3.460265	-1.368510
F	-2.752109	-2.883881	0.111738
F	-1.528302	-1.389782	-0.853738
O	0.761157	-2.404827	0.246198
O	0.838118	-0.553846	1.543998
O	1.007202	2.812970	0.844797
N	2.318472	-0.892682	-0.153262
N	1.030449	1.475458	-0.974245
C	3.046062	0.358151	-0.053143
C	4.544812	0.108133	-0.262163
C	2.468932	1.374534	-1.053137
C	5.089665	-0.847062	0.794637
C	5.335083	1.413116	-0.245597
C	1.271486	-1.204934	0.618222
C	0.408186	2.123376	0.029298
C	-1.068189	1.930499	0.105634
C	-1.867671	1.756194	-1.021151
C	-1.664302	1.902896	1.363252
C	-3.828512	1.478684	0.368689
C	-0.498877	-2.775623	0.758411
C	-3.229839	1.541631	-0.887841
C	-3.023451	1.669969	1.490091
C	-5.290389	1.182124	0.508791
C	-1.522296	-2.628318	-0.345989
H	2.903682	0.742742	0.959110
H	4.674011	-0.354556	-1.249195
H	2.905680	2.357542	-0.885276
H	2.724272	1.077606	-2.072227
H	4.579842	-1.810749	0.789019
H	6.150659	-1.039819	0.627976
H	4.985934	-0.422623	1.796283
H	5.093435	2.065486	-1.084740
H	5.156787	1.972436	0.676159
H	6.405298	1.208265	-0.301250
H	2.542765	-1.506337	-0.924037
H	0.498906	0.802807	-1.503611
H	-1.439336	1.802856	-2.015284
H	-1.061901	2.046475	2.251056
H	-0.798812	-2.168926	1.614243
H	-0.451595	-3.817750	1.077680
H	-3.836079	1.416342	-1.777189
H	-3.465090	1.632436	2.478915
H	-5.686684	1.547101	1.455931
H	-5.871663	1.629803	-0.297308
H	-5.471498	0.105181	0.475073

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	1.338012
F2	C24	1.336887
F3	C24	1.338588
O4	C14	1.355943
O4	C20	1.409801
O5	C14	1.211934
O6	C15	1.224499
N7	C9	1.450515
N7	C14	1.337486
N7	H35	1.010433
N8	H36	1.007584
N8	C11	1.444176
N8	C15	1.346888
C9	H25	1.092171
C9	C11	1.538214
C9	C10	1.533770
C10	H26	1.097727
C10	C12	1.525152
C10	C13	1.525707
C11	H28	1.091746
C11	H27	1.088683
C12	H31	1.092796
C12	H30	1.091164
C12	H29	1.090249
C13	H34	1.091064
C13	H33	1.092823
C13	H32	1.090019
C15	C16	1.490876
C16	C18	1.392019
C16	C17	1.392551
C17	C21	1.385392
C17	H37	1.083489
C18	C22	1.384785
C18	H38	1.082450
C19	C21	1.393284
C19	C23	1.498219
C19	C22	1.393648
C20	H39	1.091096
C20	H40	1.090961
C20	C24	1.512873
C21	H41	1.083589
C22	H42	1.083617
C23	H45	1.092586
C23	H44	1.089996
C23	H43	1.089648

Solvation input


CPCM Dielectric	-0.04368635Eh
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	-1257.31762020	Eh
Nuclear Repulsion	2286.37182702	Eh
Electronic Energy	-3543.68944721	Eh
One Electron Energy	-6269.05700104	Eh
Two Electron Energy	2725.36755383	Eh
Potential Energy	-2509.51373674	Eh
Kinetic Energy	1252.19611654	Eh
Virial Ratio	2.00409002
Dispersion correction	-0.023997648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.22116	-23.74317	0.47799
y	16.81198	-18.82287	-2.01089
z	3.24357	-5.11861	-1.87504
μ [Debye]			7.09337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3176202	Eh
Final Single Point Energy	-1257.34161784
CPCM Dielectric	-0.04368635	Eh
Nuclear Repulsion	2286.37182702	Eh
Dispersion correction	-0.023997648	Eh

Report data

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