triflumizole_E_CONF374_water

Title:	triflumizole_E_CONF374_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211376
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_CONF374_water
Cl	-5.298439	1.209641	-0.388106
F	-1.872134	-1.494869	2.350300
F	-0.692438	-2.525486	0.882642
F	0.014053	-0.679027	1.726455
O	2.208048	1.184817	0.660204
N	2.438136	-0.874223	-1.215644
N	0.168663	-0.829872	-1.244604
N	3.801335	-2.556030	-1.640539
C	1.236258	-0.207627	-0.976364
C	1.350371	1.193479	-0.443366
C	2.389242	2.472066	1.216535
C	-1.090904	-0.293510	-1.000216
C	3.444864	2.407984	2.298674
C	-1.768722	-0.544729	0.198880
C	-1.740718	0.426622	-1.999023
C	-3.062746	-0.077584	0.385986
C	3.702461	-0.332391	-1.342481
C	3.621668	3.761207	2.970326
C	2.570499	-2.222297	-1.408508
C	-1.084785	-1.312220	1.288214
C	-3.029058	0.894232	-1.816125
C	-3.683010	0.636472	-0.622910
C	4.516186	-1.380152	-1.612001
H	0.352597	1.566199	-0.187026
H	1.723179	1.841779	-1.250753
H	1.441320	2.841058	1.631781
H	2.695084	3.183020	0.436954
H	3.162197	1.659628	3.043428
H	4.392595	2.082643	1.862133
H	-1.230444	0.615643	-2.933690
H	-3.590675	-0.263697	1.310424
H	3.910115	0.718762	-1.253566
H	3.897369	4.532522	2.249083
H	2.703506	4.083948	3.463881
H	4.405492	3.725133	3.726314
H	1.731245	-2.894546	-1.344065
H	-3.515114	1.453931	-2.603200
H	5.579700	-1.357989	-1.785163

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	1.730106
F2	C20	1.334656
F3	C20	1.338073
F4	C20	1.341802
O5	C11	1.413982
O5	C10	1.397695
N6	C9	1.395033
N6	C17	1.381372
N6	C19	1.368218
N7	C12	1.390654
N7	C9	1.264476
N8	C23	1.376414
N8	C19	1.296215
C9	C10	1.503398
C10	H25	1.100524
C10	H24	1.095529
C11	C13	1.513099
C11	H26	1.098699
C11	H27	1.098518
C12	C14	1.400136
C12	C15	1.392287
C13	C18	1.521049
C13	H29	1.092982
C13	H28	1.092976
C14	C20	1.497819
C14	C16	1.388428
C15	C21	1.382726
C15	H30	1.081532
C16	C22	1.382922
C16	H31	1.080709
C17	C23	1.353733
C17	H32	1.075151
C18	H33	1.091389
C18	H34	1.091229
C18	H35	1.089587
C19	H36	1.077227
C21	C22	1.384867
C21	H37	1.081203
C23	H38	1.077747

Solvation input


CPCM Dielectric	-0.02956596Eh
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	-1579.96752576	Eh
Nuclear Repulsion	2140.35711506	Eh
Electronic Energy	-3720.32464081	Eh
One Electron Energy	-6422.79125681	Eh
Two Electron Energy	2702.46661600	Eh
Potential Energy	-3154.89404113	Eh
Kinetic Energy	1574.92651537	Eh
Virial Ratio	2.00320079
Dispersion correction	-0.018053255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.34066	-35.60647	-0.26581
y	24.98460	-21.70758	3.27702
z	1.72375	-2.25205	-0.52830
μ [Debye]			8.46407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96752576	Eh
Final Single Point Energy	-1579.98557901
CPCM Dielectric	-0.02956596	Eh
Nuclear Repulsion	2140.35711506	Eh
Dispersion correction	-0.018053255	Eh

Report data

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