triflumizole_E_CONF189_water

Title:	triflumizole_E_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211446
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_CONF189_water
Cl	-4.720884	1.847673	-0.315947
F	-1.058313	-2.971198	-0.158780
F	-0.351550	-1.869781	1.547562
F	-2.419974	-2.430982	1.409485
O	2.377602	1.662669	0.387622
N	2.757662	-1.070265	-0.595167
N	0.545087	-0.720984	-0.996661
N	4.142049	-2.493247	-1.559909
C	1.558639	-0.420697	-0.301893
C	1.603302	0.576663	0.825022
C	2.656144	2.604517	1.412280
C	-0.683550	-0.100615	-0.785627
C	1.441427	3.387304	1.880392
C	-1.677019	-0.703786	-0.006691
C	-0.964272	1.108663	-1.414705
C	-2.918889	-0.101104	0.137804
C	3.997378	-0.868549	-0.017233
C	0.707043	4.099036	0.754802
C	2.918797	-2.067094	-1.519569
C	-1.382318	-1.994155	0.693655
C	-2.200211	1.713366	-1.272840
C	-3.170703	1.101829	-0.497375
C	4.825171	-1.750231	-0.624290
H	2.029958	0.101476	1.718912
H	0.582562	0.873071	1.081634
H	3.393599	3.286833	0.985707
H	3.129398	2.101063	2.265233
H	0.751327	2.740696	2.429538
H	1.802731	4.117734	2.608778
H	-0.206592	1.576426	-2.028678
H	-3.689258	-0.556902	0.743269
H	4.187783	-0.138368	0.748450
H	0.258248	3.397433	0.050256
H	-0.098615	4.719853	1.146796
H	1.378888	4.748674	0.190665
H	2.101794	-2.433070	-2.117930
H	-2.397577	2.655672	-1.764893
H	5.878167	-1.891775	-0.443617

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	1.729815
F2	C20	1.336502
F3	C20	1.344287
F4	C20	1.334152
O5	C11	1.419362
O5	C10	1.403662
N6	C9	1.394849
N6	C17	1.382604
N6	C19	1.368997
N7	C12	1.392459
N7	C9	1.264975
N8	C23	1.376267
N8	C19	1.295986
C9	C10	1.505543
C10	H24	1.098580
C10	H25	1.093443
C11	C13	1.519020
C11	H27	1.097709
C11	H26	1.091494
C12	C14	1.399120
C12	C15	1.391725
C13	C18	1.520801
C13	H28	1.093573
C13	H29	1.092984
C14	C20	1.497460
C14	C16	1.387928
C15	C21	1.383234
C15	H30	1.081593
C16	C22	1.383442
C16	H31	1.080652
C17	C23	1.353190
C17	H32	1.075030
C18	H35	1.091630
C18	H33	1.090894
C18	H34	1.090027
C19	H36	1.076786
C21	C22	1.384622
C21	H37	1.081208
C23	H38	1.077719

Solvation input


CPCM Dielectric	-0.02685225Eh
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	-1579.96726002	Eh
Nuclear Repulsion	2166.35665753	Eh
Electronic Energy	-3746.32391756	Eh
One Electron Energy	-6474.39655579	Eh
Two Electron Energy	2728.07263823	Eh
Potential Energy	-3154.89300763	Eh
Kinetic Energy	1574.92574760	Eh
Virial Ratio	2.00320111
Dispersion correction	-0.019824591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.82328	-27.88213	-0.05885
y	28.03576	-25.50911	2.52666
z	4.88094	-3.24503	1.63591
μ [Debye]			7.65231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96726002	Eh
Final Single Point Energy	-1579.98708462
CPCM Dielectric	-0.02685225	Eh
Nuclear Repulsion	2166.35665753	Eh
Dispersion correction	-0.019824591	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License