triflumizole_E_CONF7_octanol

Title:	triflumizole_E_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432846
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF7_octanol
Cl	-5.086433	1.555298	0.431336
F	-2.613376	-2.832798	-0.670659
F	-0.683278	-2.171506	-1.342626
F	-0.946070	-2.853284	0.680613
O	2.141413	1.453872	-1.837078
N	2.662429	-0.647297	0.117062
N	0.482290	-0.369767	0.677734
N	4.302498	-1.490594	1.325453
C	1.382493	-0.182606	-0.187146
C	1.206071	0.459015	-1.547973
C	1.870425	2.736356	-1.291788
C	-0.819040	0.095611	0.546062
C	2.453642	2.967708	0.091211
C	-1.851034	-0.752075	0.124449
C	-1.138939	1.393662	0.937263
C	-3.162509	-0.298981	0.087366
C	3.729837	-0.831690	-0.741112
C	3.966366	2.827832	0.151817
C	3.078326	-1.069613	1.352029
C	-1.527560	-2.152205	-0.297405
C	-2.443934	1.849097	0.899994
C	-3.449679	0.997603	0.474747
C	4.718950	-1.354465	0.022855
H	0.180532	0.833791	-1.630143
H	1.311889	-0.321816	-2.307184
H	0.789174	2.923085	-1.285140
H	2.308590	3.454031	-1.990203
H	2.168416	3.983445	0.380282
H	1.985039	2.312182	0.831068
H	-0.355642	2.051839	1.289634
H	-3.962869	-0.946910	-0.241330
H	3.701490	-0.590983	-1.788643
H	4.336233	3.034927	1.156652
H	4.298652	1.824454	-0.115809
H	4.455473	3.528783	-0.527876
H	2.433317	-1.030618	2.214564
H	-2.668570	2.861958	1.205370
H	5.710651	-1.640221	-0.290266

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.729703
F2	C20	1.334737
F3	C20	1.343753
F4	C20	1.336474
O5	C11	1.419697
O5	C10	1.395775
N6	C9	1.395248
N6	C19	1.369841
N6	C17	1.381964
N7	C9	1.262304
N7	C12	1.388299
N8	C23	1.374309
N8	C19	1.294808
C9	C10	1.514811
C10	H24	1.094961
C10	H25	1.094210
C11	C13	1.518668
C11	H27	1.093083
C11	H26	1.097276
C12	C15	1.392950
C12	C14	1.400479
C13	C18	1.520386
C13	H28	1.093909
C13	H29	1.093934
C14	C16	1.388033
C14	C20	1.497652
C15	H30	1.082089
C15	C21	1.382687
C16	H31	1.080939
C16	C22	1.383351
C17	C23	1.354726
C17	H32	1.075204
C18	H34	1.090323
C18	H33	1.090589
C18	H35	1.092035
C19	H36	1.077740
C21	C22	1.384702
C21	H37	1.081482
C23	H38	1.078505

Solvation input


CPCM Dielectric	-0.02274183Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97523578	Eh
Nuclear Repulsion	2176.97710122	Eh
Electronic Energy	-3756.95233700	Eh
One Electron Energy	-6495.48623476	Eh
Two Electron Energy	2738.53389776	Eh
Potential Energy	-3154.89750670	Eh
Kinetic Energy	1574.92227092	Eh
Virial Ratio	2.00320839
Dispersion correction	-0.021396315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.84992	-36.48282	-0.63289
y	26.19496	-24.01877	2.17619
z	-2.11214	1.07031	-1.04183
μ [Debye]			6.34012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97523578	Eh
Final Single Point Energy	-1579.9966321
CPCM Dielectric	-0.02274183	Eh
Nuclear Repulsion	2176.97710122	Eh
Dispersion correction	-0.021396315	Eh

Report data

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