triflumizole_E_CONF128_octanol

Title:	triflumizole_E_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211647
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF128_octanol
Cl	-4.691882	1.637017	0.915040
F	-2.009089	-1.088611	-2.537474
F	0.062783	-0.782386	-2.073283
F	-0.974110	-2.491644	-1.284959
O	1.142801	1.798688	0.719382
N	2.778243	-1.483085	0.700277
N	0.566143	-1.019230	0.715871
N	4.815955	-2.327954	0.698346
C	1.732107	-0.549230	0.698150
C	2.192455	0.895436	0.663063
C	0.743351	2.372445	-0.515084
C	-0.631038	-0.327795	0.749581
C	1.589622	3.574988	-0.893230
C	-1.504508	-0.404133	-0.341963
C	-1.062895	0.324412	1.904407
C	-2.750428	0.211023	-0.293448
C	2.634413	-2.855249	0.698511
C	1.108703	4.205992	-2.191010
C	4.123703	-1.232619	0.700412
C	-1.106834	-1.187307	-1.555773
C	-2.304396	0.923233	1.961126
C	-3.138534	0.874816	0.853635
C	3.896270	-3.348805	0.698160
H	2.820176	1.031652	-0.226382
H	2.842072	1.063224	1.528612
H	-0.298527	2.674589	-0.383848
H	0.761877	1.629032	-1.319857
H	1.550137	4.308880	-0.084084
H	2.637593	3.278049	-0.998541
H	-0.415221	0.358429	2.769762
H	-3.422709	0.168889	-1.138647
H	1.670344	-3.331898	0.691553
H	1.161306	3.502439	-3.024065
H	0.074463	4.546271	-2.111692
H	1.717309	5.070831	-2.455707
H	4.536254	-0.236529	0.703983
H	-2.614895	1.430275	2.864562
H	4.198603	-4.384164	0.694148

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	1.731361
F2	C20	1.336990
F3	C20	1.341559
F4	C20	1.338750
O5	C11	1.418684
O5	C10	1.385933
N6	C9	1.402316
N6	C17	1.379683
N6	C19	1.368574
N7	C12	1.382918
N7	C9	1.257253
N8	C23	1.374030
N8	C19	1.295753
C9	C10	1.516645
C10	H24	1.097133
C10	H25	1.095139
C11	C13	1.518314
C11	H27	1.095749
C11	H26	1.092714
C12	C14	1.400088
C12	C15	1.394811
C13	C18	1.521079
C13	H29	1.094306
C13	H28	1.093103
C14	C20	1.498279
C14	C16	1.390355
C15	C21	1.379539
C15	H30	1.081424
C16	C22	1.380959
C16	H31	1.080786
C17	C23	1.354947
C17	H32	1.075487
C18	H33	1.091666
C18	H34	1.091665
C18	H35	1.090143
C19	H36	1.078150
C21	C22	1.387324
C21	H37	1.081526
C23	H38	1.078605

Solvation input


CPCM Dielectric	-0.02465819Eh
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	-1579.97513321	Eh
Nuclear Repulsion	2176.90570769	Eh
Electronic Energy	-3756.88084091	Eh
One Electron Energy	-6495.70612621	Eh
Two Electron Energy	2738.82528530	Eh
Potential Energy	-3154.89541918	Eh
Kinetic Energy	1574.92028596	Eh
Virial Ratio	2.00320959
Dispersion correction	-0.019684292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.37986	-25.11486	0.26500
y	21.66946	-19.94758	1.72188
z	2.01502	-1.61862	0.39640
μ [Debye]			4.54138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97513321	Eh
Final Single Point Energy	-1579.9948175
CPCM Dielectric	-0.02465819	Eh
Nuclear Repulsion	2176.90570769	Eh
Dispersion correction	-0.019684292	Eh

Report data

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