triflumizole_E_CONF197_water

Title:	triflumizole_E_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432811
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_CONF197_water
Cl	-4.962527	1.691941	-0.188872
F	-1.341040	-3.102853	-0.527273
F	-0.692817	-2.322218	1.370073
F	-2.761752	-2.803159	1.051979
O	2.165519	1.798010	0.299501
N	2.605638	-1.014265	-0.492341
N	0.365249	-0.762186	-0.772781
N	4.756470	-1.510400	-0.514802
C	1.408993	-0.373308	-0.173519
C	1.499458	0.703852	0.873671
C	2.384969	2.840882	1.233196
C	-0.868058	-0.153464	-0.575116
C	3.164124	3.956071	0.571145
C	-1.926422	-0.879651	-0.016724
C	-1.102893	1.148921	-1.008633
C	-3.183541	-0.307631	0.108410
C	2.754420	-2.077773	-1.360908
C	3.385700	5.111084	1.536130
C	3.856442	-0.720789	-0.018470
C	-1.682686	-2.276095	0.466932
C	-2.356956	1.721482	-0.892200
C	-3.389840	0.987318	-0.335230
C	4.077034	-2.363706	-1.354656
H	2.032547	0.314260	1.750861
H	0.493542	0.971396	1.213116
H	2.938148	2.457457	2.101078
H	1.424079	3.219496	1.606845
H	4.126909	3.572688	0.224117
H	2.622386	4.308582	-0.310048
H	-0.295966	1.716495	-1.452819
H	-4.003112	-0.858763	0.547145
H	1.923168	-2.523064	-1.877031
H	2.438749	5.535373	1.873806
H	3.938738	4.791682	2.420927
H	3.955174	5.911982	1.065578
H	4.053081	0.076199	0.678615
H	-2.519903	2.734107	-1.234299
H	4.584480	-3.139679	-1.904293

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	1.729526
F2	C20	1.337421
F3	C20	1.340758
F4	C20	1.335837
O5	C11	1.416872
O5	C10	1.403741
N6	C19	1.369377
N6	C17	1.381157
N6	C9	1.394429
N7	C12	1.389482
N7	C9	1.264809
N8	C23	1.376633
N8	C19	1.296102
C9	C10	1.505013
C10	H25	1.094838
C10	H24	1.097920
C11	H26	1.098290
C11	C13	1.512958
C11	H27	1.098304
C12	C15	1.392584
C12	C14	1.399744
C13	H29	1.092815
C13	H28	1.092870
C13	C18	1.521298
C14	C16	1.386800
C14	C20	1.497794
C15	H30	1.081930
C15	C21	1.383494
C16	H31	1.080709
C16	C22	1.384294
C17	H32	1.075010
C17	C23	1.353183
C18	H34	1.091208
C18	H33	1.091221
C18	H35	1.089568
C19	H36	1.076933
C21	C22	1.384219
C21	H37	1.081200
C23	H38	1.077839

Solvation input


CPCM Dielectric	-0.02684136Eh
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	-1579.96966278	Eh
Nuclear Repulsion	2110.06685513	Eh
Electronic Energy	-3690.03651791	Eh
One Electron Energy	-6361.86837744	Eh
Two Electron Energy	2671.83185953	Eh
Potential Energy	-3154.89591612	Eh
Kinetic Energy	1574.92625334	Eh
Virial Ratio	2.00320231
Dispersion correction	-0.017598580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.17418	-37.63020	-0.45601
y	32.54724	-30.49510	2.05214
z	4.65016	-3.74235	0.90782
μ [Debye]			5.82031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96966278	Eh
Final Single Point Energy	-1579.98726136
CPCM Dielectric	-0.02684136	Eh
Nuclear Repulsion	2110.06685513	Eh
Dispersion correction	-0.017598580	Eh

Report data

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