triflumizole_E_CONF144_water

Title:	triflumizole_E_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432829
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF144_water
Cl	-4.401270	2.062452	0.804707
F	-0.849449	-2.718145	-0.167596
F	-2.261068	-1.950272	-1.590159
F	-0.184646	-1.442662	-1.761213
O	1.038383	1.294068	-1.147688
N	2.948569	-1.341456	0.541747
N	0.825306	-0.665238	0.963048
N	4.151603	-2.877132	1.574201
C	1.851977	-0.518426	0.246577
C	2.085438	0.412783	-0.921798
C	1.201893	2.561853	-0.533051
C	-0.380738	0.008084	0.845801
C	0.042372	3.451926	-0.915331
C	-1.402471	-0.439895	-0.001689
C	-0.657745	1.056045	1.722299
C	-2.635789	0.197238	-0.013086
C	4.154675	-1.416834	-0.129547
C	-0.042401	3.741128	-2.406179
C	3.014639	-2.252777	1.558368
C	-1.176780	-1.631443	-0.878561
C	-1.883421	1.693946	1.712068
C	-2.864242	1.266316	0.833191
C	4.870415	-2.365508	0.519240
H	2.229865	-0.202610	-1.815773
H	3.033123	0.940074	-0.754256
H	2.147711	3.013009	-0.861238
H	1.258013	2.462554	0.557574
H	-0.890273	3.004954	-0.561941
H	0.161748	4.387629	-0.364013
H	0.102264	1.376280	2.421919
H	-3.423793	-0.134248	-0.674263
H	4.397821	-0.815397	-0.987520
H	0.884008	4.184191	-2.776220
H	-0.234749	2.838900	-2.986685
H	-0.848953	4.442869	-2.619928
H	2.201704	-2.402122	2.248268
H	-2.066526	2.515881	2.390268
H	5.865785	-2.708164	0.288254

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	1.731213
F2	C20	1.339230
F3	C20	1.335554
F4	C20	1.341284
O5	C10	1.387088
O5	C11	1.418377
N6	C9	1.402504
N6	C19	1.366890
N6	C17	1.382393
N7	C9	1.260531
N7	C12	1.386236
N8	C19	1.297211
N8	C23	1.375279
C9	C10	1.512202
C10	H24	1.094879
C10	H25	1.097366
C11	H26	1.098098
C11	H27	1.096573
C11	C13	1.510913
C12	C15	1.393988
C12	C14	1.401022
C13	H29	1.092585
C13	H28	1.092930
C13	C18	1.521004
C14	C16	1.388215
C14	C20	1.496539
C15	C21	1.381776
C15	H30	1.081495
C16	C22	1.382499
C16	H31	1.080735
C17	C23	1.353954
C17	H32	1.075623
C18	H35	1.090255
C18	H34	1.089954
C18	H33	1.091544
C19	H36	1.076629
C21	C22	1.384667
C21	H37	1.081231
C23	H38	1.077743

Solvation input


CPCM Dielectric	-0.02933854Eh
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	-1579.96588773	Eh
Nuclear Repulsion	2208.10910636	Eh
Electronic Energy	-3788.07499409	Eh
One Electron Energy	-6558.30733226	Eh
Two Electron Energy	2770.23233817	Eh
Potential Energy	-3154.88970912	Eh
Kinetic Energy	1574.92382139	Eh
Virial Ratio	2.00320147
Dispersion correction	-0.020876572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.97533	-21.87699	1.09833
y	24.32654	-21.73698	2.58956
z	-3.90127	3.35258	-0.54869
μ [Debye]			7.28448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96588773	Eh
Final Single Point Energy	-1579.9867643
CPCM Dielectric	-0.02933854	Eh
Nuclear Repulsion	2208.10910636	Eh
Dispersion correction	-0.020876572	Eh

Report data

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