triflumizole_E_CONF188_gas

Title:	triflumizole_E_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211762
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_CONF188_gas
Cl	-4.705150	1.873715	-0.353434
F	-1.056157	-2.965152	-0.172706
F	-0.413286	-1.881874	1.572635
F	-2.475848	-2.447761	1.353650
O	2.394736	1.665307	0.417425
N	2.766614	-1.080207	-0.581136
N	0.556059	-0.717842	-0.953054
N	4.113839	-2.531476	-1.558499
C	1.579873	-0.422476	-0.277449
C	1.635275	0.576294	0.853460
C	2.656826	2.626430	1.417183
C	-0.668815	-0.095982	-0.759115
C	1.437465	3.417872	1.866462
C	-1.683848	-0.702779	-0.010864
C	-0.932070	1.122593	-1.380247
C	-2.923576	-0.091700	0.111190
C	4.021649	-0.887236	-0.033801
C	0.713452	4.118373	0.726368
C	2.900756	-2.092587	-1.500712
C	-1.411489	-2.006336	0.679949
C	-2.167060	1.732210	-1.258683
C	-3.160104	1.121244	-0.511574
C	4.824205	-1.787457	-0.650550
H	2.074241	0.095710	1.741316
H	0.612221	0.859631	1.120455
H	3.392590	3.303974	0.979266
H	3.130918	2.149633	2.288046
H	0.740328	2.778168	2.415384
H	1.787395	4.155234	2.594257
H	-0.154983	1.585237	-1.973985
H	-3.709844	-0.551805	0.692044
H	4.234325	-0.133874	0.701924
H	-0.112253	4.721708	1.102211
H	1.384988	4.781166	0.178332
H	0.298386	3.406874	0.013144
H	2.058689	-2.449559	-2.070281
H	-2.354690	2.679894	-1.744246
H	5.879721	-1.943171	-0.496748

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	1.725801
F2	C20	1.331394
F3	C20	1.344912
F4	C20	1.334762
O5	C11	1.411370
O5	C10	1.397447
N6	C9	1.390392
N6	C17	1.382724
N6	C19	1.374237
N7	C12	1.387313
N7	C9	1.261697
N8	C23	1.372063
N8	C19	1.291330
C9	C10	1.509823
C10	H24	1.100882
C10	H25	1.094626
C11	C13	1.521536
C11	H27	1.100228
C11	H26	1.091873
C12	C14	1.399419
C12	C15	1.392851
C13	C18	1.521417
C13	H28	1.093863
C13	H29	1.093544
C14	C20	1.500221
C14	C16	1.387530
C15	C21	1.382610
C15	H30	1.081863
C16	C22	1.383840
C16	H31	1.080419
C17	C23	1.354575
C17	H32	1.074280
C18	H34	1.091146
C18	H35	1.089587
C18	H33	1.089523
C19	H36	1.077458
C21	C22	1.384770
C21	H37	1.081241
C23	H38	1.077968

Total SCF energy

	Value	Units
Total Energy	-1579.95517174	Eh
Nuclear Repulsion	2163.88414145	Eh
Electronic Energy	-3743.83931319	Eh
One Electron Energy	-6469.37192993	Eh
Two Electron Energy	2725.53261674	Eh
Potential Energy	-3154.90918712	Eh
Kinetic Energy	1574.95401537	Eh
Virial Ratio	2.00317543
Dispersion correction	-0.019778528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.05841	-28.00761	0.05079
y	28.13686	-26.20632	1.93054
z	4.92957	-3.87732	1.05225
μ [Debye]			5.59011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95517174	Eh
Final Single Point Energy	-1579.97495027
Nuclear Repulsion	2163.88414145	Eh
Dispersion correction	-0.019778528	Eh

Report data

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