benefin_CONF20_octanol

Title:	benefin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378703
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_CONF20_octanol
F	4.086639	1.359894	-1.192925
F	4.368053	-0.771671	-1.100255
F	4.495322	0.409964	0.689032
O	-1.048888	1.925552	2.086879
O	0.333739	-3.520895	-0.260091
O	-0.214433	3.238488	0.621214
O	-1.148160	-2.473672	-1.390378
N	-1.780646	-0.318231	0.460420
N	-0.398970	2.143391	1.095167
N	-0.202692	-2.508519	-0.641857
C	-2.732284	0.653282	-0.064959
C	-3.676207	0.033701	-1.092536
C	-0.443401	-0.191579	0.232794
C	-2.343588	-1.415507	1.242136
C	-4.655641	1.047270	-1.679917
C	0.260232	1.012159	0.453626
C	0.376413	-1.239994	-0.222144
C	-1.495287	-1.817481	2.435215
C	2.359037	0.095780	-0.234136
C	1.602135	1.179522	0.188480
C	1.742359	-1.128096	-0.408477
C	-5.648619	1.617427	-0.675521
C	3.828241	0.268970	-0.463156
H	-3.299421	1.093349	0.760108
H	-2.194648	1.462586	-0.562246
H	-4.239494	-0.788526	-0.641194
H	-3.078148	-0.399665	-1.897582
H	-3.296635	-1.041745	1.621350
H	-2.592287	-2.289488	0.632988
H	-5.208517	0.558085	-2.485545
H	-4.098502	1.862952	-2.150877
H	-1.295112	-0.960481	3.078698
H	-2.041815	-2.556533	3.021279
H	-0.541160	-2.271982	2.168879
H	2.065589	2.140902	0.373391
H	2.301624	-1.988895	-0.749694
H	-5.164497	2.232652	0.084013
H	-6.388596	2.246760	-1.172099
H	-6.190040	0.821840	-0.159300

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	1.337702
F2	C23	1.334251
F3	C23	1.338811
O4	N9	1.205545
O5	N10	1.207646
O6	N9	1.207445
O7	N10	1.206403
N8	C14	1.460136
N8	C11	1.457901
N8	C13	1.362380
N9	C16	1.458015
N10	C17	1.456255
C11	H25	1.091476
C11	H24	1.093636
C11	C12	1.526691
C12	H27	1.092511
C12	H26	1.094102
C12	C15	1.526967
C13	C17	1.406498
C13	C16	1.411684
C14	H29	1.093963
C14	H28	1.091696
C14	C18	1.518102
C15	H30	1.092708
C15	H31	1.094324
C15	C22	1.523120
C16	C20	1.378048
C17	C21	1.383130
C18	H32	1.090224
C18	H33	1.090120
C18	H34	1.089892
C19	C23	1.496999
C19	C20	1.387805
C19	C21	1.381506
C20	H35	1.083159
C21	H36	1.081749
C22	H38	1.090970
C22	H37	1.090765
C22	H39	1.092053

Solvation input


CPCM Dielectric	-0.02244151Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.67355526	Eh
Nuclear Repulsion	2137.92810738	Eh
Electronic Energy	-3407.60166264	Eh
One Electron Energy	-5988.11635857	Eh
Two Electron Energy	2580.51469593	Eh
Potential Energy	-2534.55841663	Eh
Kinetic Energy	1264.88486137	Eh
Virial Ratio	2.00378587
Dispersion correction	-0.021425808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.64359	53.89687	-0.74672
y	-0.73903	0.67514	-0.06388
z	3.39417	-3.31591	0.07826
μ [Debye]			1.91531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67355526	Eh
Final Single Point Energy	-1269.69498107
CPCM Dielectric	-0.02244151	Eh
Nuclear Repulsion	2137.92810738	Eh
Dispersion correction	-0.021425808	Eh

Report data

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