benefin_CONF19_gas

Title:	benefin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378722
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_CONF19_gas
F	4.409305	1.175308	-0.384149
F	4.412336	-0.963528	-0.098443
F	4.100263	0.348930	1.575768
O	0.062264	3.339932	-1.222728
O	0.019800	-3.240052	0.646857
O	-1.319764	2.750675	0.306627
O	-0.999270	-2.638229	-1.141237
N	-1.835501	-0.000825	-0.435352
N	-0.396151	2.545350	-0.438810
N	-0.289304	-2.429405	-0.191115
C	-2.658578	-0.723968	0.520745
C	-3.589198	0.199676	1.302423
C	-0.480553	0.056298	-0.288157
C	-2.528334	0.635823	-1.546588
C	-4.380734	-0.534980	2.380671
C	0.265252	1.246540	-0.348642
C	0.301386	-1.096096	-0.075523
C	-1.758344	0.581168	-2.856042
C	2.348498	0.133066	0.038791
C	1.642588	1.289399	-0.239866
C	1.662176	-1.066349	0.141708
C	-5.364789	-1.566279	1.842466
C	3.826468	0.175087	0.279241
H	-3.227761	-1.501305	0.001884
H	-2.013855	-1.229477	1.243264
H	-4.284917	0.697696	0.620118
H	-2.988570	0.988942	1.758177
H	-3.452364	0.067798	-1.677613
H	-2.838084	1.660190	-1.319203
H	-4.926077	0.206471	2.968764
H	-3.688357	-1.016007	3.078530
H	-1.477090	-0.443701	-3.094646
H	-2.391377	0.956620	-3.659391
H	-0.856336	1.192308	-2.858267
H	2.149328	2.241187	-0.325590
H	2.188181	-1.992436	0.330447
H	-4.864747	-2.402065	1.352129
H	-5.969147	-1.984966	2.646940
H	-6.048624	-1.120188	1.117933

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	1.334252
F2	C23	1.335040
F3	C23	1.336476
O4	N9	1.206662
O5	N10	1.206189
O6	N9	1.204531
O7	N10	1.204322
N8	C14	1.456085
N8	C11	1.454137
N8	C13	1.364116
N9	C16	1.460305
N10	C17	1.462870
C11	H25	1.092356
C11	H24	1.094275
C11	C12	1.526497
C12	H27	1.091516
C12	H26	1.094344
C12	C15	1.526063
C13	C17	1.408777
C13	C16	1.405902
C14	H29	1.094064
C14	H28	1.092544
C14	C18	1.520047
C15	H31	1.094431
C15	C22	1.523682
C15	H30	1.092246
C16	C20	1.382289
C17	C21	1.378341
C18	H32	1.089216
C18	H33	1.089525
C18	H34	1.089548
C19	C23	1.497991
C19	C21	1.385722
C19	C20	1.383136
C20	H35	1.081681
C21	H36	1.081638
C22	H37	1.090418
C22	H38	1.089828
C22	H39	1.091593

Total SCF energy

	Value	Units
Total Energy	-1269.66059541	Eh
Nuclear Repulsion	2140.40251306	Eh
Electronic Energy	-3410.06310847	Eh
One Electron Energy	-5993.50669390	Eh
Two Electron Energy	2583.44358543	Eh
Potential Energy	-2534.60665629	Eh
Kinetic Energy	1264.94606088	Eh
Virial Ratio	2.00372706
Dispersion correction	-0.021483082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.97050	53.22949	-0.74101
y	-4.11034	4.09944	-0.01090
z	1.03427	-1.05798	-0.02371
μ [Debye]			1.88466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66059541	Eh
Final Single Point Energy	-1269.68207849
Nuclear Repulsion	2140.40251306	Eh
Dispersion correction	-0.021483082	Eh

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