benefin_CONF24_octanol

Title:	benefin_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378702
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_CONF24_octanol
F	4.163977	-0.698560	1.273718
F	4.203832	1.383467	0.730947
F	4.425575	-0.130160	-0.780241
O	-1.390337	2.749477	0.124135
O	-0.069870	-3.200161	0.782846
O	0.028674	3.281116	-1.383493
O	-0.971319	-2.707171	-1.092095
N	-1.858602	-0.027179	-0.589655
N	-0.439546	2.512026	-0.579087
N	-0.319448	-2.432910	-0.115362
C	-2.750942	-0.730684	0.321346
C	-3.771805	0.200874	0.969327
C	-0.518508	0.038068	-0.350205
C	-2.468003	0.571892	-1.773688
C	-4.731373	-0.544575	1.893430
C	0.227980	1.229325	-0.407232
C	0.257928	-1.096322	-0.037916
C	-1.624184	0.441862	-3.029242
C	2.288843	0.150678	0.143143
C	1.595272	1.293181	-0.215800
C	1.605752	-1.050309	0.248155
C	-4.072580	-1.125220	3.137394
C	3.771326	0.180540	0.346970
H	-3.274512	-1.533148	-0.209736
H	-2.161764	-1.192512	1.114058
H	-4.350785	0.709731	0.194441
H	-3.246221	0.977581	1.531943
H	-3.396459	0.020583	-1.934978
H	-2.769017	1.612134	-1.618449
H	-5.231049	-1.342134	1.334580
H	-5.520669	0.146388	2.199398
H	-1.360344	-0.598881	-3.218278
H	-2.202143	0.801469	-3.880950
H	-0.704219	1.026136	-3.005329
H	2.096821	2.249402	-0.290502
H	2.129428	-1.966587	0.488539
H	-3.553412	-0.350845	3.706391
H	-4.814294	-1.574601	3.799494
H	-3.344434	-1.902640	2.900596

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	1.336358
F2	C23	1.334741
F3	C23	1.339844
O4	N9	1.206196
O5	N10	1.207369
O6	N9	1.207393
O7	N10	1.205886
N8	C14	1.460202
N8	C11	1.456404
N8	C13	1.362881
N9	C16	1.456175
N10	C17	1.458022
C11	H25	1.090325
C11	H24	1.095501
C11	C12	1.526382
C12	H27	1.093640
C12	H26	1.092978
C12	C15	1.526575
C13	C16	1.406979
C13	C17	1.409687
C14	H29	1.093989
C14	H28	1.091781
C14	C18	1.518339
C15	C22	1.522696
C15	H30	1.094573
C15	H31	1.092719
C16	C20	1.382104
C17	C21	1.378616
C18	H33	1.090303
C18	H34	1.090084
C18	H32	1.090180
C19	C23	1.496727
C19	C20	1.383905
C19	C21	1.385644
C20	H35	1.082354
C21	H36	1.082398
C22	H37	1.092222
C22	H38	1.091082
C22	H39	1.091170

Solvation input


CPCM Dielectric	-0.02239079Eh
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	-1269.67360918	Eh
Nuclear Repulsion	2144.44367664	Eh
Electronic Energy	-3414.11728582	Eh
One Electron Energy	-6001.15679891	Eh
Two Electron Energy	2587.03951309	Eh
Potential Energy	-2534.56289345	Eh
Kinetic Energy	1264.88928427	Eh
Virial Ratio	2.00378241
Dispersion correction	-0.021501885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.15707	50.41423	-0.74284
y	-3.43310	3.42299	-0.01011
z	1.81738	-1.89959	-0.08221
μ [Debye]			1.89985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67360918	Eh
Final Single Point Energy	-1269.69511106
CPCM Dielectric	-0.02239079	Eh
Nuclear Repulsion	2144.44367664	Eh
Dispersion correction	-0.021501885	Eh

Report data

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