benefin_CONF18_gas

Title:	benefin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378724
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_CONF18_gas
F	4.190743	0.507322	1.542253
F	4.528203	0.896945	-0.544147
F	4.447051	-1.133983	0.176310
O	-1.119540	2.840073	0.133865
O	-0.060397	-3.138594	0.906200
O	0.311677	3.304313	-1.393293
O	-1.010714	-2.653195	-0.953839
N	-1.745211	0.096182	-0.493594
N	-0.195793	2.563175	-0.588279
N	-0.314940	-2.391359	-0.005860
C	-2.635025	-0.574753	0.442952
C	-3.679273	0.374486	1.026208
C	-0.396374	0.086157	-0.311912
C	-2.347135	0.773786	-1.632638
C	-4.478060	-0.260665	2.161663
C	0.405285	1.239621	-0.430420
C	0.327987	-1.078604	0.010749
C	-3.212355	-0.160086	-2.466077
C	2.430112	0.061903	0.065239
C	1.778605	1.228096	-0.300460
C	1.688173	-1.091236	0.248148
C	-5.295777	-1.478025	1.747742
C	3.907242	0.078858	0.308396
H	-3.118003	-1.436344	-0.024985
H	-2.037313	-0.957795	1.273418
H	-4.373598	0.700382	0.245804
H	-3.173527	1.272143	1.387673
H	-2.930988	1.641101	-1.314742
H	-1.546707	1.147938	-2.272249
H	-5.147350	0.498333	2.572725
H	-3.800524	-0.532591	2.976662
H	-2.649754	-1.034641	-2.788478
H	-4.094225	-0.503185	-1.925032
H	-3.564051	0.369123	-3.351541
H	2.327953	2.150166	-0.435998
H	2.167835	-2.022934	0.515803
H	-4.667491	-2.318244	1.450804
H	-5.923391	-1.824485	2.568490
H	-5.954081	-1.245414	0.908540

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	1.336547
F2	C23	1.334799
F3	C23	1.334100
O4	N9	1.204771
O5	N10	1.206236
O6	N9	1.206175
O7	N10	1.204709
N8	C13	1.361055
N8	C14	1.455638
N8	C11	1.455693
N9	C16	1.462193
N10	C17	1.461833
C11	H25	1.092545
C11	H24	1.092965
C11	C12	1.526989
C12	H26	1.094224
C12	H27	1.091890
C12	C15	1.526675
C13	C16	1.409674
C13	C17	1.409070
C14	H28	1.092784
C14	C18	1.521625
C14	H29	1.090769
C15	H30	1.092245
C15	H31	1.094176
C15	C22	1.523797
C16	C20	1.379504
C17	C21	1.380805
C18	H33	1.090019
C18	H34	1.089862
C18	H32	1.088719
C19	C23	1.497106
C19	C21	1.383351
C19	C20	1.384992
C20	H35	1.081835
C21	H36	1.081562
C22	H37	1.090359
C22	H38	1.089753
C22	H39	1.091665

Total SCF energy

	Value	Units
Total Energy	-1269.66236169	Eh
Nuclear Repulsion	2130.84124649	Eh
Electronic Energy	-3400.50360818	Eh
One Electron Energy	-5974.37606692	Eh
Two Electron Energy	2573.87245874	Eh
Potential Energy	-2534.60539465	Eh
Kinetic Energy	1264.94303296	Eh
Virial Ratio	2.00373086
Dispersion correction	-0.021097314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.77759	56.91369	-0.86390
y	-4.11579	4.10638	-0.00941
z	0.62134	-0.67456	-0.05322
μ [Debye]			2.20014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66236169	Eh
Final Single Point Energy	-1269.683459
Nuclear Repulsion	2130.84124649	Eh
Dispersion correction	-0.021097314	Eh

Report data

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