triflumizole_E_CONF124_water

Title:	triflumizole_E_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432833
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_CONF124_water
Cl	-4.973110	1.667325	0.422809
F	-2.617323	-2.621172	-1.192929
F	-0.583699	-2.013750	-1.521118
F	-1.134956	-2.989375	0.314293
O	2.330314	1.542437	-1.147401
N	2.649157	-0.926539	0.358002
N	0.447874	-0.622245	0.834276
N	4.161035	-2.078606	1.480871
C	1.413066	-0.346694	0.064314
C	1.365363	0.531212	-1.168358
C	2.066599	2.564439	-0.200191
C	-0.816122	-0.062923	0.674271
C	3.112449	3.648716	-0.333437
C	-1.840403	-0.762685	0.025969
C	-1.108875	1.170986	1.249135
C	-3.118577	-0.226829	-0.051593
C	3.791194	-0.944938	-0.422004
C	3.107611	4.341521	-1.687662
C	2.944830	-1.631065	1.493731
C	-1.548775	-2.095991	-0.590244
C	-2.380035	1.709875	1.171951
C	-3.378485	1.005119	0.521071
C	4.697607	-1.659371	0.284682
H	0.355273	0.940135	-1.274833
H	1.553016	-0.088327	-2.049063
H	2.083274	2.161586	0.821434
H	1.064613	2.981217	-0.369334
H	2.917106	4.378524	0.455470
H	4.099970	3.229499	-0.123568
H	-0.331372	1.713556	1.770031
H	-3.912651	-0.758862	-0.555728
H	3.865367	-0.474288	-1.385213
H	2.131569	4.780452	-1.902825
H	3.841760	5.147004	-1.713647
H	3.349045	3.655280	-2.499192
H	2.228810	-1.768700	2.286094
H	-2.582956	2.672798	1.619588
H	5.710302	-1.895776	0.001577

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	1.729451
F2	C20	1.334481
F3	C20	1.343377
F4	C20	1.337000
O5	C11	1.418182
O5	C10	1.397908
N6	C19	1.368817
N6	C17	1.383111
N6	C9	1.396565
N7	C12	1.391448
N7	C9	1.265056
N8	C23	1.376421
N8	C19	1.295999
C9	C10	1.514092
C10	H25	1.093016
C10	H24	1.094914
C11	H26	1.098311
C11	C13	1.512354
C11	H27	1.098312
C12	C15	1.392374
C12	C14	1.399684
C13	H28	1.092315
C13	H29	1.093154
C13	C18	1.521160
C14	C16	1.388123
C14	C20	1.497488
C15	H30	1.081770
C15	C21	1.382826
C16	H31	1.080632
C16	C22	1.383182
C17	C23	1.353294
C17	H32	1.074609
C18	H35	1.089861
C18	H33	1.091611
C18	H34	1.090162
C19	H36	1.076786
C21	C22	1.384640
C21	H37	1.081100
C23	H38	1.077769

Solvation input


CPCM Dielectric	-0.02635177Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96867614	Eh
Nuclear Repulsion	2144.89030039	Eh
Electronic Energy	-3724.85897653	Eh
One Electron Energy	-6431.22983189	Eh
Two Electron Energy	2706.37085536	Eh
Potential Energy	-3154.88909272	Eh
Kinetic Energy	1574.92041659	Eh
Virial Ratio	2.00320541
Dispersion correction	-0.019261026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.31819	-35.76675	-0.44856
y	29.79645	-27.37872	2.41773
z	-2.84351	2.15008	-0.69342
μ [Debye]			6.49402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96867614	Eh
Final Single Point Energy	-1579.98793716
CPCM Dielectric	-0.02635177	Eh
Nuclear Repulsion	2144.89030039	Eh
Dispersion correction	-0.019261026	Eh

Report data

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