triflumizole_E_CONF205_water

Title:	triflumizole_E_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211436
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_CONF205_water
Cl	-4.962295	1.619570	0.639314
F	-2.677493	-2.353203	-1.722282
F	-0.611637	-1.784722	-1.868609
F	-1.272807	-3.047115	-0.256258
O	2.017846	1.973222	0.345534
N	2.646106	-0.969456	0.348132
N	0.397625	-0.834519	0.635374
N	4.809695	-1.407499	0.315513
C	1.440751	-0.290583	0.170345
C	1.516453	1.023624	-0.561362
C	1.866139	3.313625	-0.099780
C	-0.843300	-0.211280	0.580367
C	2.831285	3.712384	-1.201742
C	-1.883140	-0.774577	-0.168243
C	-1.104150	0.925668	1.341453
C	-3.148031	-0.205435	-0.154683
C	2.805751	-2.204441	0.945070
C	4.292212	3.620028	-0.790711
C	3.897602	-0.544710	-0.006686
C	-1.613160	-1.989746	-1.001281
C	-2.365954	1.492276	1.363969
C	-3.380574	0.921209	0.615311
C	4.135895	-2.451390	0.908135
H	0.514903	1.293065	-0.914370
H	2.141438	0.913582	-1.455330
H	2.033491	3.936756	0.781142
H	0.831506	3.481565	-0.425034
H	2.652945	3.118965	-2.103280
H	2.589984	4.743145	-1.474637
H	-0.313359	1.361901	1.936616
H	-3.954141	-0.628983	-0.736791
H	1.976705	-2.776369	1.321103
H	4.949670	3.936264	-1.600775
H	4.499677	4.257854	0.070571
H	4.579961	2.603252	-0.520486
H	4.086140	0.398915	-0.490639
H	-2.548234	2.373294	1.963498
H	4.651972	-3.324039	1.274204

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	1.729198
F2	C20	1.335945
F3	C20	1.340649
F4	C20	1.337508
O5	C11	1.420563
O5	C10	1.405557
N6	C9	1.394761
N6	C17	1.380945
N6	C19	1.368410
N7	C12	1.389729
N7	C9	1.265002
N8	C23	1.376559
N8	C19	1.296199
C9	C10	1.506076
C10	H25	1.096309
C10	H24	1.095589
C11	C13	1.518169
C11	H27	1.097479
C11	H26	1.091935
C12	C14	1.399638
C12	C15	1.392819
C13	C18	1.520455
C13	H28	1.093948
C13	H29	1.093237
C14	C20	1.497824
C14	C16	1.387103
C15	C21	1.383366
C15	H30	1.081605
C16	C22	1.384303
C16	H31	1.080766
C17	C23	1.353378
C17	H32	1.075091
C18	H34	1.091637
C18	H35	1.090713
C18	H33	1.090165
C19	H36	1.077119
C21	C22	1.384218
C21	H37	1.081135
C23	H38	1.077895

Solvation input


CPCM Dielectric	-0.02641186Eh
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	-1579.96701002	Eh
Nuclear Repulsion	2132.67715829	Eh
Electronic Energy	-3712.64416831	Eh
One Electron Energy	-6407.06279765	Eh
Two Electron Energy	2694.41862934	Eh
Potential Energy	-3154.88733651	Eh
Kinetic Energy	1574.92032649	Eh
Virial Ratio	2.00320441
Dispersion correction	-0.018899416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.58809	-38.23398	-0.64589
y	28.32135	-26.09796	2.22339
z	0.65839	-1.06483	-0.40644
μ [Debye]			5.97502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96701002	Eh
Final Single Point Energy	-1579.98590943
CPCM Dielectric	-0.02641186	Eh
Nuclear Repulsion	2132.67715829	Eh
Dispersion correction	-0.018899416	Eh

Report data

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