triflumizole_E_CONF63_water

Title:	triflumizole_E_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211355
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_CONF63_water
Cl	-5.328694	1.244155	-0.425841
F	-2.070072	-1.772851	2.183512
F	-0.815673	-2.624244	0.665294
F	-0.140920	-0.918617	1.788185
O	2.346884	1.998805	0.156054
N	2.491654	-0.469251	-1.248968
N	0.234875	-0.594050	-1.085709
N	4.615521	-0.747731	-1.782731
C	1.260973	0.141930	-0.998072
C	1.276707	1.618795	-0.656739
C	2.288859	1.485933	1.476758
C	-1.051522	-0.106406	-0.892248
C	3.531337	1.920956	2.221693
C	-1.824051	-0.548412	0.188707
C	-1.634982	0.746986	-1.825722
C	-3.136832	-0.123801	0.334796
C	2.704939	-1.832878	-1.319547
C	3.527339	1.408084	3.653285
C	3.690106	0.127430	-1.538758
C	-1.216060	-1.467233	1.203230
C	-2.945345	1.167234	-1.688684
C	-3.687861	0.729065	-0.605709
C	4.011249	-1.976328	-1.640872
H	0.313696	1.876017	-0.200530
H	1.353333	2.189761	-1.586290
H	2.235864	0.389736	1.469367
H	1.385405	1.851393	1.982362
H	4.413072	1.545512	1.695552
H	3.596654	3.011791	2.219105
H	-1.058183	1.075889	-2.680069
H	-3.735414	-0.449705	1.173393
H	1.926532	-2.547819	-1.121357
H	3.481264	0.318398	3.688440
H	4.431104	1.714244	4.179323
H	2.674519	1.793671	4.214160
H	3.822831	1.193540	-1.586777
H	-3.376848	1.830196	-2.425596
H	4.558078	-2.895423	-1.774015

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	1.729163
F2	C20	1.335549
F3	C20	1.337296
F4	C20	1.341297
O5	C11	1.417979
O5	C10	1.396538
N6	C9	1.396806
N6	C17	1.382010
N6	C19	1.369779
N7	C12	1.389259
N7	C9	1.265790
N8	C23	1.376488
N8	C19	1.296851
C9	C10	1.515878
C10	H24	1.096212
C10	H25	1.093590
C11	C13	1.512589
C11	H27	1.097919
C11	H26	1.097502
C12	C14	1.400226
C12	C15	1.392867
C13	C18	1.520694
C13	H28	1.093270
C13	H29	1.092792
C14	C20	1.497712
C14	C16	1.387455
C15	C21	1.382910
C15	H30	1.082027
C16	C22	1.384039
C16	H31	1.080629
C17	C23	1.352876
C17	H32	1.075331
C18	H33	1.091226
C18	H35	1.091128
C18	H34	1.089606
C19	H36	1.075413
C21	C22	1.384253
C21	H37	1.081089
C23	H38	1.077722

Solvation input


CPCM Dielectric	-0.02682491Eh
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	-1579.96923353	Eh
Nuclear Repulsion	2154.07344126	Eh
Electronic Energy	-3734.04267479	Eh
One Electron Energy	-6449.76549902	Eh
Two Electron Energy	2715.72282423	Eh
Potential Energy	-3154.88908121	Eh
Kinetic Energy	1574.91984768	Eh
Virial Ratio	2.00320612
Dispersion correction	-0.019206643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.39248	-35.47719	-1.08471
y	15.30930	-13.90603	1.40326
z	4.87067	-4.95309	-0.08242
μ [Debye]			4.51306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96923353	Eh
Final Single Point Energy	-1579.98844017
CPCM Dielectric	-0.02682491	Eh
Nuclear Repulsion	2154.07344126	Eh
Dispersion correction	-0.019206643	Eh

Report data

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