benefin_CONF2_gas

Title:	benefin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378721
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_CONF2_gas
F	4.361341	-0.769537	-0.310271
F	3.879174	-0.349057	1.742079
F	4.252673	1.270579	0.376001
O	-0.155798	3.465557	0.344556
O	0.159645	-3.194360	-1.205007
O	-1.053332	2.713060	-1.451045
O	-1.366403	-2.652225	0.196005
N	-1.925573	0.105724	-0.582276
N	-0.408099	2.585769	-0.441137
N	-0.394929	-2.410589	-0.474413
C	-2.804514	0.990360	0.171157
C	-3.875928	0.238749	0.956499
C	-0.577636	0.092734	-0.379120
C	-2.549534	-0.612713	-1.689974
C	-3.342871	-0.494200	2.179975
C	0.175201	1.269821	-0.182927
C	0.203363	-1.082461	-0.355851
C	-1.728518	-0.604957	-2.970165
C	2.232755	0.096416	0.140667
C	1.519230	1.280998	0.131658
C	1.568582	-1.083394	-0.147263
C	-4.434428	-1.248971	2.924597
C	3.689964	0.066391	0.485465
H	-2.218508	1.563451	0.891820
H	-3.274946	1.709393	-0.506467
H	-4.408582	-0.457944	0.302176
H	-4.621143	0.976523	1.270464
H	-2.838101	-1.630186	-1.415524
H	-3.482968	-0.084216	-1.891808
H	-2.875377	0.230921	2.853740
H	-2.556793	-1.188682	1.882484
H	-0.806357	-1.180858	-2.904905
H	-2.316598	-1.048926	-3.772968
H	-1.473274	0.413970	-3.258338
H	2.011903	2.227620	0.305598
H	2.100984	-2.025128	-0.165472
H	-4.036944	-1.756800	3.803051
H	-5.226433	-0.578242	3.262261
H	-4.893500	-2.007370	2.288714

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	1.335185
F2	C23	1.336965
F3	C23	1.333676
O4	N9	1.206232
O5	N10	1.206489
O6	N9	1.205173
O7	N10	1.204828
N8	C11	1.456976
N8	C14	1.460299
N8	C13	1.363222
N9	C16	1.462406
N10	C17	1.461484
C11	H25	1.094298
C11	H24	1.091417
C11	C12	1.526306
C12	C15	1.522583
C12	H26	1.094185
C12	H27	1.094637
C13	C16	1.410953
C13	C17	1.411235
C14	H28	1.092632
C14	C18	1.520860
C14	H29	1.091488
C15	H30	1.094674
C15	H31	1.090287
C15	C22	1.521722
C16	C20	1.380399
C17	C21	1.381062
C18	H34	1.089222
C18	H33	1.089697
C18	H32	1.089175
C19	C23	1.497747
C19	C20	1.382908
C19	C21	1.384190
C20	H35	1.081238
C21	H36	1.081964
C22	H37	1.089755
C22	H38	1.091406
C22	H39	1.090992

Total SCF energy

	Value	Units
Total Energy	-1269.66179965	Eh
Nuclear Repulsion	2157.42070747	Eh
Electronic Energy	-3427.08250712	Eh
One Electron Energy	-6027.51772260	Eh
Two Electron Energy	2600.43521548	Eh
Potential Energy	-2534.59356357	Eh
Kinetic Energy	1264.93176392	Eh
Virial Ratio	2.00373936
Dispersion correction	-0.021924608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.01421	49.25663	-0.75757
y	-4.45718	4.45717	-0.00001
z	1.13347	-1.22572	-0.09225
μ [Debye]			1.93982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66179965	Eh
Final Single Point Energy	-1269.68372426
Nuclear Repulsion	2157.42070747	Eh
Dispersion correction	-0.021924608	Eh

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