benefin_CONF4_water

Title:	benefin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378685
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benefin_CONF4_water
F	3.483392	0.085049	2.149153
F	4.006818	1.352455	0.496480
F	4.237063	-0.781710	0.333201
O	-0.549481	3.286643	0.030013
O	-1.376885	-2.882897	0.003107
O	-1.132298	2.418276	-1.833341
O	0.360106	-3.405406	-1.123432
N	-1.967798	-0.223832	-0.941418
N	-0.625968	2.357338	-0.738944
N	-0.326705	-2.611027	-0.525890
C	-3.010958	0.589625	-0.319387
C	-2.840700	0.841764	1.173517
C	-0.657498	-0.128834	-0.593451
C	-2.395184	-1.047280	-2.067931
C	-2.819254	-0.414055	2.034226
C	-0.008231	1.099368	-0.349667
C	0.182280	-1.250492	-0.404698
C	-2.939623	-0.218166	-3.220973
C	2.050783	0.074638	0.290794
C	1.279866	1.210997	0.134501
C	1.502265	-1.160792	-0.011929
C	-2.789665	-0.085845	3.519007
C	3.447093	0.181426	0.813504
H	-3.176827	1.535289	-0.843438
H	-3.933549	0.019049	-0.451818
H	-3.692207	1.463400	1.464411
H	-1.958608	1.446436	1.398298
H	-1.548085	-1.615197	-2.449626
H	-3.151463	-1.762435	-1.735809
H	-1.948718	-1.025881	1.791459
H	-3.699026	-1.022810	1.806000
H	-3.244075	-0.888807	-4.024993
H	-3.813371	0.368148	-2.937733
H	-2.181746	0.456941	-3.616765
H	1.695101	2.192915	0.318267
H	2.081002	-2.066497	0.114096
H	-2.803022	-0.991096	4.127020
H	-1.888801	0.472054	3.781853
H	-3.648825	0.520599	3.811682

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	C23	1.339614
F2	C23	1.336078
F3	C23	1.335056
O4	N9	1.208616
O5	N10	1.206909
O6	N9	1.207389
O7	N10	1.208223
N8	C14	1.459369
N8	C11	1.461786
N8	C13	1.359041
N9	C16	1.454519
N10	C17	1.457672
C11	C12	1.523589
C11	H24	1.093811
C11	H25	1.092826
C12	H27	1.092813
C12	H26	1.093670
C12	C15	1.522617
C13	C17	1.413850
C13	C16	1.410482
C14	C18	1.520970
C14	H29	1.092570
C14	H28	1.088943
C15	C22	1.520912
C15	H31	1.093923
C15	H30	1.091375
C16	C20	1.380606
C17	C21	1.380099
C18	H32	1.090366
C18	H34	1.089403
C18	H33	1.089690
C19	C20	1.382046
C19	C23	1.494761
C19	C21	1.385208
C20	H35	1.081829
C21	H36	1.082183
C22	H38	1.091740
C22	H39	1.091599
C22	H37	1.090568

Solvation input


CPCM Dielectric	-0.02670285Eh
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	-1269.66390930	Eh
Nuclear Repulsion	2177.41962898	Eh
Electronic Energy	-3447.08353828	Eh
One Electron Energy	-6067.02923201	Eh
Two Electron Energy	2619.94569373	Eh
Potential Energy	-2534.56551229	Eh
Kinetic Energy	1264.90160299	Eh
Virial Ratio	2.00376496
Dispersion correction	-0.022434219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.31039	44.50449	-0.80590
y	-1.16160	1.11743	-0.04416
z	-0.18053	0.10529	-0.07524
μ [Debye]			2.06041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.6639093	Eh
Final Single Point Energy	-1269.68634352
CPCM Dielectric	-0.02670285	Eh
Nuclear Repulsion	2177.41962898	Eh
Dispersion correction	-0.022434219	Eh

Report data

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