triflumizole_E_CONF182_water

Title:	triflumizole_E_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211451
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_CONF182_water
Cl	-5.094168	1.464388	0.518306
F	-0.278009	-1.254943	-1.902820
F	-1.049238	-2.861193	-0.699875
F	-2.299390	-1.926506	-2.172603
O	2.222951	1.792634	0.410534
N	2.546675	-1.045005	0.733189
N	0.287083	-0.907098	0.958658
N	3.926901	-2.593397	1.488417
C	1.340450	-0.382187	0.496229
C	1.433580	0.883238	-0.312280
C	2.345775	3.062370	-0.211877
C	-0.959801	-0.307583	0.804395
C	3.123108	3.051682	-1.517018
C	-1.826681	-0.688845	-0.226137
C	-1.396055	0.629106	1.736716
C	-3.097449	-0.137477	-0.314580
C	3.799392	-0.733816	0.237284
C	3.314103	4.467274	-2.041466
C	2.698323	-2.180314	1.482079
C	-1.369266	-1.684616	-1.247005
C	-2.662124	1.179245	1.653357
C	-3.505943	0.789877	0.626745
C	4.624030	-1.695401	0.712460
H	0.429299	1.281586	-0.492440
H	1.859338	0.639018	-1.293626
H	2.859024	3.691899	0.517386
H	1.350663	3.498120	-0.374111
H	4.096823	2.579731	-1.358907
H	2.601122	2.460923	-2.273902
H	-0.738137	0.922110	2.543583
H	-3.771429	-0.421349	-1.110197
H	3.997332	0.109762	-0.398195
H	2.356475	4.962541	-2.210404
H	3.884271	5.079590	-1.341115
H	3.851671	4.463369	-2.989237
H	1.871729	-2.646491	1.990974
H	-2.981491	1.905342	2.387971
H	5.683230	-1.793800	0.539221

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	1.728925
F2	C20	1.343709
F3	C20	1.336451
F4	C20	1.334306
O5	C11	1.419405
O5	C10	1.404481
N6	C9	1.396587
N6	C17	1.382773
N6	C19	1.368488
N7	C12	1.392097
N7	C9	1.264498
N8	C23	1.376407
N8	C19	1.296180
C9	C10	1.504547
C10	H25	1.097248
C10	H24	1.095317
C11	C13	1.519129
C11	H27	1.098383
C11	H26	1.091584
C12	C14	1.399585
C12	C15	1.391735
C13	C18	1.521652
C13	H28	1.093553
C13	H29	1.092858
C14	C20	1.497651
C14	C16	1.388049
C15	C21	1.382943
C15	H30	1.081546
C16	C22	1.383093
C16	H31	1.080666
C17	C23	1.352947
C17	H32	1.074541
C18	H33	1.091275
C18	H34	1.091107
C18	H35	1.089617
C19	H36	1.076825
C21	C22	1.384764
C21	H37	1.081143
C23	H38	1.077775

Solvation input


CPCM Dielectric	-0.02678955Eh
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	-1579.96663302	Eh
Nuclear Repulsion	2130.77464796	Eh
Electronic Energy	-3710.74128097	Eh
One Electron Energy	-6403.20658217	Eh
Two Electron Energy	2692.46530119	Eh
Potential Energy	-3154.88776907	Eh
Kinetic Energy	1574.92113605	Eh
Virial Ratio	2.00320365
Dispersion correction	-0.018266989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.84734	-35.98388	-0.13654
y	28.59378	-25.76642	2.82736
z	-1.61609	0.70823	-0.90786
μ [Debye]			7.55595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96663302	Eh
Final Single Point Energy	-1579.98490001
CPCM Dielectric	-0.02678955	Eh
Nuclear Repulsion	2130.77464796	Eh
Dispersion correction	-0.018266989	Eh

Report data

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