triflumizole_E_CONF237_water

Title:	triflumizole_E_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211418
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_CONF237_water
Cl	-4.606105	1.943096	0.477422
F	-2.520337	-2.351559	-1.468598
F	-0.435819	-1.864729	-1.643234
F	-1.140347	-3.002570	0.040527
O	2.450223	1.532456	-0.377514
N	2.755922	-1.259313	0.420743
N	0.571159	-0.851769	0.914004
N	4.139994	-2.732492	1.306560
C	1.572339	-0.557270	0.198556
C	1.624824	0.504524	-0.868010
C	2.284737	2.765429	-1.062376
C	-0.638205	-0.176790	0.765831
C	1.121543	3.583095	-0.527044
C	-1.673543	-0.709255	-0.010242
C	-0.855670	1.016456	1.448308
C	-2.893913	-0.054068	-0.099119
C	3.969074	-1.097723	-0.222400
C	1.003648	4.912674	-1.256892
C	2.931657	-2.264610	1.333203
C	-1.447754	-1.982107	-0.766063
C	-2.069809	1.673413	1.362236
C	-3.082351	1.131112	0.589093
C	4.797083	-2.010314	0.336533
H	0.609752	0.853513	-1.073505
H	2.011016	0.082623	-1.804370
H	2.169631	2.593436	-2.139845
H	3.217641	3.316162	-0.924712
H	0.184467	3.028702	-0.629858
H	1.269155	3.756103	0.541947
H	-0.063003	1.433177	2.054797
H	-3.695617	-0.454577	-0.702984
H	4.139920	-0.372453	-0.997600
H	1.917103	5.502445	-1.162539
H	0.811777	4.768709	-2.321426
H	0.185414	5.509112	-0.853968
H	2.137022	-2.602231	1.976636
H	-2.216595	2.603801	1.893043
H	5.832707	-2.188869	0.097591

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	1.730207
F2	C20	1.334348
F3	C20	1.344328
F4	C20	1.336574
O5	C11	1.420086
O5	C10	1.406597
N6	C9	1.393951
N6	C17	1.382564
N6	C19	1.368973
N7	C12	1.392879
N7	C9	1.265289
N8	C23	1.376321
N8	C19	1.296033
C9	C10	1.505896
C10	H25	1.097230
C10	H24	1.092883
C11	C13	1.519269
C11	H26	1.097165
C11	H27	1.092048
C12	C14	1.399190
C12	C15	1.391726
C13	C18	1.521301
C13	H28	1.093633
C13	H29	1.092915
C14	C20	1.497464
C14	C16	1.387974
C15	C21	1.383161
C15	H30	1.081576
C16	C22	1.383400
C16	H31	1.080643
C17	C23	1.353081
C17	H32	1.075239
C18	H33	1.091390
C18	H34	1.091225
C18	H35	1.089767
C19	H36	1.076772
C21	C22	1.384587
C21	H37	1.081168
C23	H38	1.077725

Solvation input


CPCM Dielectric	-0.02727533Eh
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	-1579.96653401	Eh
Nuclear Repulsion	2156.45280562	Eh
Electronic Energy	-3736.41933963	Eh
One Electron Energy	-6454.50320628	Eh
Two Electron Energy	2718.08386665	Eh
Potential Energy	-3154.89013373	Eh
Kinetic Energy	1574.92359972	Eh
Virial Ratio	2.00320202
Dispersion correction	-0.019392068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.38886	-27.67372	-0.28486
y	30.26182	-27.53664	2.72518
z	-3.40462	2.07568	-1.32894
μ [Debye]			7.74052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96653401	Eh
Final Single Point Energy	-1579.98592608
CPCM Dielectric	-0.02727533	Eh
Nuclear Repulsion	2156.45280562	Eh
Dispersion correction	-0.019392068	Eh

Report data

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