tolprocarb_CONF72_octanol

Title:	tolprocarb_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399771
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_CONF72_octanol
F	-1.004048	-3.600358	-1.903177
F	-0.300221	-3.962251	0.093328
F	-2.420784	-3.823694	-0.292216
O	0.048849	-1.297856	-0.692760
O	0.651870	-1.136888	1.479503
O	0.692114	2.136056	-1.541356
N	2.036128	-0.470059	-0.204954
N	1.241574	2.085269	0.646052
C	2.958817	0.307769	0.599054
C	4.416212	-0.049515	0.270196
C	2.644950	1.807824	0.453840
C	5.384635	0.698363	1.180815
C	4.785957	0.159654	-1.195340
C	0.901073	-0.973526	0.304965
C	0.354274	2.136965	-0.362818
C	-1.088589	2.209809	0.015218
C	-1.985012	2.750130	-0.903921
C	-1.589365	1.701422	1.213284
C	-3.845003	2.308513	0.578703
C	-1.213484	-1.823815	-0.353403
C	-3.339218	2.806270	-0.620271
C	-2.946690	1.749825	1.485594
C	-5.306432	2.385342	0.897245
C	-1.228253	-3.311784	-0.616401
H	2.784566	0.028574	1.639611
H	4.513784	-1.117917	0.488422
H	3.208790	2.372481	1.195302
H	2.945269	2.176753	-0.526356
H	6.393718	0.296595	1.075998
H	5.437056	1.762409	0.941525
H	5.104553	0.606338	2.232644
H	5.809500	-0.173399	-1.374314
H	4.150446	-0.408944	-1.875893
H	4.734792	1.209476	-1.489060
H	2.055173	-0.314869	-1.203371
H	0.911945	2.141582	1.595429
H	-1.624010	3.135774	-1.848571
H	-0.937953	1.230697	1.939069
H	-1.956222	-1.340023	-0.990013
H	-1.481953	-1.638157	0.687680
H	-4.015660	3.238508	-1.348017
H	-3.313567	1.335693	2.417200
H	-5.909300	2.508161	-0.001870
H	-5.651270	1.491140	1.416828
H	-5.517855	3.235715	1.549390

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	1.337660
F2	C24	1.337186
F3	C24	1.337639
O4	C20	1.409000
O4	C14	1.351640
O5	C14	1.211746
O6	C15	1.226005
N7	C9	1.450104
N7	H35	1.010586
N7	C14	1.342329
N8	C15	1.344542
N8	C11	1.443394
N8	H36	1.006550
C9	C11	1.539404
C9	C10	1.536164
C9	H25	1.091363
C10	H26	1.094818
C10	C13	1.525863
C10	C12	1.525251
C11	H28	1.089534
C11	H27	1.089275
C12	H30	1.091880
C12	H31	1.092364
C12	H29	1.091170
C13	H33	1.091023
C13	H32	1.091144
C13	H34	1.091337
C15	C16	1.493342
C16	C18	1.394488
C16	C17	1.392960
C17	C21	1.384732
C17	H37	1.082316
C18	C22	1.385217
C18	H38	1.082905
C19	C22	1.393395
C19	C23	1.497714
C19	C21	1.393241
C20	H39	1.091323
C20	C24	1.511105
C20	H40	1.091054
C21	H41	1.083521
C22	H42	1.083510
C23	H45	1.092304
C23	H43	1.089469
C23	H44	1.090173

Solvation input


CPCM Dielectric	-0.03643011Eh
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	-1257.31839873	Eh
Nuclear Repulsion	2236.13701622	Eh
Electronic Energy	-3493.45541495	Eh
One Electron Energy	-6167.95778420	Eh
Two Electron Energy	2674.50236926	Eh
Potential Energy	-2509.51284464	Eh
Kinetic Energy	1252.19444592	Eh
Virial Ratio	2.00409198
Dispersion correction	-0.023571425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94099	-19.90717	0.03382
y	30.88642	-29.44215	1.44427
z	8.24667	-7.01187	1.23480
μ [Debye]			4.83061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31839873	Eh
Final Single Point Energy	-1257.34197015
CPCM Dielectric	-0.03643011	Eh
Nuclear Repulsion	2236.13701622	Eh
Dispersion correction	-0.023571425	Eh

Report data

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