triflumizole_E_CONF49_water

Title:	triflumizole_E_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211365
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_CONF49_water
Cl	-4.419083	2.096891	-0.390803
F	-0.769823	-2.694751	0.334601
F	0.111501	-1.283275	1.694422
F	-1.960807	-1.810463	1.885335
O	1.166866	1.497857	0.391096
N	2.867253	-1.361134	-1.038756
N	0.688627	-0.746782	-1.178692
N	4.873706	-2.281181	-1.096867
C	1.821294	-0.501949	-0.682647
C	2.214535	0.595990	0.273411
C	1.132069	2.203172	1.615267
C	-0.482867	-0.043157	-0.938456
C	-0.113527	3.062018	1.648008
C	-1.370148	-0.432215	0.070691
C	-0.864182	0.981386	-1.802453
C	-2.579960	0.230435	0.239292
C	2.775312	-2.451625	-1.880183
C	-0.191212	3.870354	2.934075
C	4.162310	-1.317969	-0.599391
C	-1.002410	-1.551424	0.991114
C	-2.064425	1.642132	-1.638136
C	-2.914992	1.266864	-0.609700
C	4.014933	-2.994777	-1.901093
H	3.124833	1.085078	-0.095712
H	2.477554	0.128167	1.232491
H	2.027528	2.829573	1.723613
H	1.128410	1.499583	2.458490
H	-0.114091	3.735607	0.787491
H	-0.995130	2.423190	1.549980
H	-0.199090	1.271311	-2.604374
H	-3.261562	-0.053988	1.028318
H	1.859961	-2.727342	-2.371594
H	-0.206962	3.224591	3.813796
H	0.661988	4.543600	3.034077
H	-1.093899	4.480426	2.959864
H	4.530118	-0.567347	0.080382
H	-2.331405	2.447454	-2.308731
H	4.344279	-3.861855	-2.450094

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	1.731806
F2	C20	1.338769
F3	C20	1.344375
F4	C20	1.336135
O5	C11	1.413250
O5	C10	1.387380
N6	C9	1.399658
N6	C17	1.380443
N6	C19	1.368239
N7	C12	1.387516
N7	C9	1.260531
N8	C23	1.376041
N8	C19	1.296666
C9	C10	1.508030
C10	H25	1.099032
C10	H24	1.097316
C11	C13	1.513340
C11	H27	1.098215
C11	H26	1.098164
C12	C14	1.398932
C12	C15	1.393406
C13	C18	1.520990
C13	H29	1.093131
C13	H28	1.092800
C14	C20	1.495005
C14	C16	1.389668
C15	C21	1.379916
C15	H30	1.081426
C16	C22	1.381021
C16	H31	1.080759
C17	C23	1.353555
C17	H32	1.074882
C18	H34	1.091426
C18	H33	1.091406
C18	H35	1.089815
C19	H36	1.077408
C21	C22	1.386352
C21	H37	1.081443
C23	H38	1.077820

Solvation input


CPCM Dielectric	-0.02729121Eh
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	-1579.96603138	Eh
Nuclear Repulsion	2199.24789594	Eh
Electronic Energy	-3779.21392731	Eh
One Electron Energy	-6540.63493517	Eh
Two Electron Energy	2761.42100785	Eh
Potential Energy	-3154.89314774	Eh
Kinetic Energy	1574.92711636	Eh
Virial Ratio	2.00319946
Dispersion correction	-0.020309494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.72616	-19.35673	0.36943
y	21.67533	-19.79721	1.87812
z	5.12305	-4.74851	0.37455
μ [Debye]			4.95756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96603138	Eh
Final Single Point Energy	-1579.98634087
CPCM Dielectric	-0.02729121	Eh
Nuclear Repulsion	2199.24789594	Eh
Dispersion correction	-0.020309494	Eh

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