tolprocarb_CONF83_water

Title:	tolprocarb_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399670
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_CONF83_water
F	-2.862360	-3.096216	-0.043894
F	-2.178264	-1.337239	-1.089345
F	-1.344762	-3.261511	-1.564368
O	0.374216	-1.716100	-0.126144
O	1.200629	-1.131965	1.883069
O	0.679136	1.644204	-1.766344
N	2.317718	-0.657057	-0.050164
N	1.381840	1.964419	0.357030
C	3.230374	0.326923	0.504042
C	4.686215	0.014632	0.130110
C	2.786089	1.741464	0.098675
C	5.652108	0.896677	0.913654
C	4.971075	0.099689	-1.366287
C	1.297640	-1.148646	0.670785
C	0.426636	1.775604	-0.569378
C	-0.986280	1.750858	-0.092745
C	-1.995215	2.078205	-0.997123
C	-1.349064	1.341899	1.188702
C	-3.696045	1.595201	0.654075
C	-0.739544	-2.307013	0.513346
C	-3.325874	2.013567	-0.623221
C	-2.684584	1.262426	1.551362
C	-5.138530	1.473868	1.037526
C	-1.782881	-2.498999	-0.557745
H	3.154185	0.249565	1.589542
H	4.855848	-1.018943	0.446832
H	3.362927	2.476838	0.658141
H	2.976973	1.922889	-0.957418
H	5.449980	0.857655	1.985716
H	6.679531	0.564181	0.760459
H	5.601205	1.941319	0.601357
H	4.290825	-0.511475	-1.962392
H	4.909653	1.124536	-1.736418
H	5.981094	-0.256202	-1.573905
H	2.213479	-0.667255	-1.056040
H	1.111059	2.050789	1.324400
H	-1.743568	2.395173	-2.000622
H	-0.603408	1.052245	1.917875
H	-1.157185	-1.669841	1.295601
H	-0.482117	-3.275412	0.949960
H	-4.091873	2.286198	-1.339134
H	-2.941788	0.930170	2.549692
H	-5.521126	0.481082	0.791046
H	-5.283316	1.619096	2.107344
H	-5.756532	2.197173	0.506941

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	1.336408
F2	C24	1.337390
F3	C24	1.336661
O4	C20	1.413714
O4	C14	1.345292
O5	C14	1.216274
O6	C15	1.230345
N7	H35	1.011314
N7	C14	1.342381
N7	C9	1.451999
N8	C15	1.343986
N8	C11	1.445120
N8	H36	1.008259
C9	C10	1.535195
C9	H25	1.090917
C9	C11	1.537087
C10	H26	1.094242
C10	C13	1.525642
C10	C12	1.524760
C11	H28	1.088432
C11	H27	1.089275
C12	H30	1.090697
C12	H31	1.091512
C12	H29	1.091648
C13	H32	1.091606
C13	H34	1.090826
C13	H33	1.091367
C15	C16	1.491349
C16	C17	1.393917
C16	C18	1.393186
C17	H37	1.082038
C17	C21	1.383703
C18	C22	1.386164
C18	H38	1.082403
C19	C22	1.392450
C19	C23	1.497504
C19	C21	1.394110
C20	H39	1.091941
C20	H40	1.093022
C20	C24	1.507530
C21	H41	1.083334
C22	H42	1.083149
C23	H45	1.089320
C23	H44	1.089296
C23	H43	1.092134

Solvation input


CPCM Dielectric	-0.04623033Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31153558	Eh
Nuclear Repulsion	2287.18735285	Eh
Electronic Energy	-3544.49888843	Eh
One Electron Energy	-6270.33292224	Eh
Two Electron Energy	2725.83403381	Eh
Potential Energy	-2509.50198718	Eh
Kinetic Energy	1252.19045160	Eh
Virial Ratio	2.00408970
Dispersion correction	-0.024838520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.25933	-26.59674	0.66259
y	21.30785	-20.79930	0.50854
z	9.10672	-7.37037	1.73635
μ [Debye]			4.89753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31153558	Eh
Final Single Point Energy	-1257.3363741
CPCM Dielectric	-0.04623033	Eh
Nuclear Repulsion	2287.18735285	Eh
Dispersion correction	-0.024838520	Eh

Report data

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