benefin_CONF3_gas

Title:	benefin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378717
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_CONF3_gas
F	4.235800	1.228871	-0.192759
F	4.315916	-0.902819	0.125970
F	3.862230	0.416938	1.761198
O	-0.084446	3.258895	-1.194467
O	0.011540	-3.398183	0.385280
O	-1.563850	2.624482	0.217209
O	-0.876473	-2.726289	-1.447099
N	-1.951857	-0.160859	-0.594848
N	-0.584604	2.442611	-0.459909
N	-0.272919	-2.546392	-0.419595
C	-2.778747	-1.138796	0.101284
C	-3.994112	-0.524645	0.790516
C	-0.609425	-0.067257	-0.371074
C	-2.588408	0.522275	-1.719616
C	-3.684019	0.420577	1.945814
C	0.095964	1.154926	-0.342755
C	0.217450	-1.192708	-0.164821
C	-1.734058	0.573837	-2.977339
C	2.201031	0.110302	0.138010
C	1.459875	1.244383	-0.141076
C	1.560700	-1.116368	0.142740
C	-2.885085	-0.222124	3.071927
C	3.661638	0.213168	0.456003
H	-3.117824	-1.911058	-0.596303
H	-2.181476	-1.637671	0.865087
H	-4.593209	-1.363962	1.158777
H	-4.624600	-0.015038	0.056828
H	-3.479836	-0.062635	-1.952041
H	-2.949640	1.517134	-1.447995
H	-4.633415	0.785635	2.345185
H	-3.155387	1.298635	1.576616
H	-0.854841	1.209910	-2.888305
H	-1.403756	-0.425077	-3.259534
H	-2.329477	0.979250	-3.794951
H	1.929877	2.218288	-0.162410
H	2.113088	-2.029854	0.316624
H	-3.359409	-1.138281	3.429644
H	-1.868432	-0.474824	2.766589
H	-2.798446	0.454176	3.921898

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	1.334993
F2	C23	1.335076
F3	C23	1.336149
O4	N9	1.206670
O5	N10	1.205939
O6	N9	1.204362
O7	N10	1.205158
N8	C11	1.457638
N8	C14	1.461839
N8	C13	1.364170
N9	C16	1.461174
N10	C17	1.462133
C11	H25	1.090415
C11	C12	1.526216
C11	H24	1.094527
C12	H26	1.094982
C12	H27	1.093395
C12	C15	1.524571
C13	C17	1.411702
C13	C16	1.411420
C14	H28	1.091231
C14	H29	1.092708
C14	C18	1.521328
C15	H31	1.089378
C15	H30	1.092757
C15	C22	1.522987
C16	C20	1.381640
C17	C21	1.380124
C18	H34	1.089666
C18	H32	1.088824
C18	H33	1.089295
C19	C23	1.498357
C19	C20	1.383236
C19	C21	1.383751
C20	H35	1.081595
C21	H36	1.081584
C22	H38	1.091179
C22	H37	1.091920
C22	H39	1.089651

Total SCF energy

	Value	Units
Total Energy	-1269.66081900	Eh
Nuclear Repulsion	2175.36730395	Eh
Electronic Energy	-3445.02812295	Eh
One Electron Energy	-6063.39166555	Eh
Two Electron Energy	2618.36354260	Eh
Potential Energy	-2534.58730578	Eh
Kinetic Energy	1264.92648678	Eh
Virial Ratio	2.00374277
Dispersion correction	-0.022705837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.90909	46.10313	-0.80596
y	-1.46055	1.42495	-0.03560
z	0.86075	-0.97568	-0.11493
μ [Debye]			2.07128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.660819	Eh
Final Single Point Energy	-1269.68352484
Nuclear Repulsion	2175.36730395	Eh
Dispersion correction	-0.022705837	Eh

Report data

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