triflumizole_E_CONF375_water

Title:	triflumizole_E_CONF375_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211375
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_CONF375_water
Cl	-5.292314	1.231103	-0.378690
F	-1.901680	-1.546205	2.334136
F	-0.738051	-2.571840	0.850369
F	-0.002119	-0.750797	1.724204
O	2.212583	1.208360	0.660034
N	2.437929	-0.867766	-1.195375
N	0.168475	-0.827384	-1.227920
N	3.803328	-2.551069	-1.607261
C	1.234638	-0.201901	-0.961116
C	1.343565	1.202008	-0.434814
C	2.407230	2.506853	1.185553
C	-1.090509	-0.287477	-0.987187
C	3.477662	2.464356	2.254017
C	-1.781489	-0.562836	0.198777
C	-1.724179	0.462846	-1.973791
C	-3.073951	-0.091588	0.384812
C	3.700514	-0.324493	-1.332502
C	3.668913	3.833614	2.888427
C	2.572597	-2.217502	-1.374328
C	-1.110835	-1.359196	1.275406
C	-3.011136	0.935191	-1.791932
C	-3.678962	0.651817	-0.612328
C	4.515632	-1.373325	-1.593817
H	0.346033	1.568361	-0.168711
H	1.702677	1.848780	-1.249636
H	1.466357	2.889435	1.604345
H	2.705630	3.198353	0.385729
H	3.202894	1.736353	3.021507
H	4.417968	2.124361	1.812597
H	-1.202472	0.672488	-2.897742
H	-3.612450	-0.296389	1.299148
H	3.906183	0.728031	-1.255976
H	4.461797	3.813418	3.635496
H	3.939247	4.584849	2.144257
H	2.758328	4.173459	3.384565
H	1.735052	-2.890792	-1.298917
H	-3.484887	1.519092	-2.568892
H	5.578407	-1.350554	-1.771386

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	1.730047
F2	C20	1.334660
F3	C20	1.337957
F4	C20	1.341946
O5	C11	1.414264
O5	C10	1.397829
N6	C9	1.395049
N6	C17	1.381329
N6	C19	1.368191
N7	C12	1.390860
N7	C9	1.264562
N8	C23	1.376459
N8	C19	1.296234
C9	C10	1.503270
C10	H25	1.100550
C10	H24	1.095489
C11	C13	1.513025
C11	H26	1.098634
C11	H27	1.098605
C12	C14	1.399924
C12	C15	1.392088
C13	C18	1.521158
C13	H29	1.092988
C13	H28	1.092944
C14	C20	1.497697
C14	C16	1.388215
C15	C21	1.382910
C15	H30	1.081579
C16	C22	1.383104
C16	H31	1.080710
C17	C23	1.353792
C17	H32	1.075157
C18	H34	1.091432
C18	H35	1.091244
C18	H33	1.089580
C19	H36	1.077259
C21	C22	1.384831
C21	H37	1.081225
C23	H38	1.077748

Solvation input


CPCM Dielectric	-0.02972373Eh
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	-1579.96768556	Eh
Nuclear Repulsion	2138.09045776	Eh
Electronic Energy	-3718.05814332	Eh
One Electron Energy	-6418.24033174	Eh
Two Electron Energy	2700.18218842	Eh
Potential Energy	-3154.89396515	Eh
Kinetic Energy	1574.92627959	Eh
Virial Ratio	2.00320104
Dispersion correction	-0.018014868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.66987	-35.93304	-0.26318
y	25.57544	-22.26426	3.31118
z	1.48885	-2.02919	-0.54034
μ [Debye]			8.55387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96768556	Eh
Final Single Point Energy	-1579.98570042
CPCM Dielectric	-0.02972373	Eh
Nuclear Repulsion	2138.09045776	Eh
Dispersion correction	-0.018014868	Eh

Report data

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