triflumizole_E_CONF301_water

Title:	triflumizole_E_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211401
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_CONF301_water
Cl	-5.048882	1.350001	0.741874
F	-0.683521	-2.257512	-1.445323
F	-1.816575	-0.856005	-2.611465
F	0.117286	-0.304462	-1.856144
O	2.441299	1.089665	-0.430843
N	2.548296	-1.319659	0.973015
N	0.285731	-1.151235	0.997886
N	4.665979	-1.867517	1.261517
C	1.390719	-0.547027	0.888249
C	1.593171	0.928454	0.672439
C	2.690686	2.442388	-0.771935
C	-0.937632	-0.496380	0.906701
C	1.569600	3.086200	-1.570471
C	-1.640954	-0.432249	-0.302250
C	-1.530307	0.022389	2.054739
C	-2.905388	0.138965	-0.350706
C	2.611304	-2.696884	0.893011
C	1.956302	4.494881	-1.997058
C	3.825610	-0.882582	1.196205
C	-1.011417	-0.964948	-1.552299
C	-2.788300	0.594822	2.010101
C	-3.469870	0.645842	0.805737
C	3.917435	-3.006312	1.065144
H	2.019165	1.368392	1.585975
H	0.616924	1.400603	0.529336
H	3.606037	2.434674	-1.367668
H	2.899204	3.031039	0.131098
H	1.357784	2.474651	-2.450798
H	0.649191	3.125031	-0.981694
H	-0.999741	-0.031412	2.995735
H	-3.452869	0.193518	-1.280783
H	1.743490	-3.303941	0.706475
H	1.160207	4.965385	-2.573385
H	2.157745	5.132788	-1.134702
H	2.853133	4.489072	-2.619170
H	4.079994	0.155990	1.324072
H	-3.229013	0.996181	2.912147
H	4.368297	-3.985334	1.055785

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	1.730086
F2	C20	1.337790
F3	C20	1.334908
F4	C20	1.342585
O5	C11	1.417179
O5	C10	1.400907
N6	C9	1.394321
N6	C17	1.380985
N6	C19	1.368350
N7	C12	1.390599
N7	C9	1.264154
N8	C23	1.376857
N8	C19	1.296373
C9	C10	1.504860
C10	H24	1.099802
C10	H25	1.093829
C11	C13	1.519535
C11	H27	1.097934
C11	H26	1.092165
C12	C14	1.400120
C12	C15	1.392256
C13	C18	1.521807
C13	H29	1.093306
C13	H28	1.092627
C14	C20	1.497567
C14	C16	1.388318
C15	C21	1.382830
C15	H30	1.081605
C16	C22	1.383085
C16	H31	1.080627
C17	C23	1.353275
C17	H32	1.075367
C18	H35	1.091496
C18	H34	1.091404
C18	H33	1.089630
C19	H36	1.076890
C21	C22	1.384786
C21	H37	1.081205
C23	H38	1.077891

Solvation input


CPCM Dielectric	-0.02907548Eh
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	-1579.96673596	Eh
Nuclear Repulsion	2160.50456691	Eh
Electronic Energy	-3740.47130288	Eh
One Electron Energy	-6463.07034633	Eh
Two Electron Energy	2722.59904345	Eh
Potential Energy	-3154.88825100	Eh
Kinetic Energy	1574.92151504	Eh
Virial Ratio	2.00320347
Dispersion correction	-0.018715193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.57471	-28.43887	-0.86416
y	22.34292	-20.22420	2.11871
z	3.43955	-2.41126	1.02829
μ [Debye]			6.37637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96673596	Eh
Final Single Point Energy	-1579.98545116
CPCM Dielectric	-0.02907548	Eh
Nuclear Repulsion	2160.50456691	Eh
Dispersion correction	-0.018715193	Eh

Report data

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