triflumizole_E_CONF161_water

Title:	triflumizole_E_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211464
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_CONF161_water
Cl	-4.651926	1.992489	-0.109162
F	-0.475577	-2.101296	1.406151
F	-2.559325	-2.549023	1.139521
F	-1.170803	-2.936179	-0.450073
O	2.495575	1.436017	0.837697
N	2.745540	-1.106267	-0.492231
N	0.557161	-0.658223	-0.913907
N	4.830288	-1.819771	-0.358378
C	1.552059	-0.469977	-0.155182
C	1.587040	0.391118	1.079706
C	2.304359	2.558946	1.688212
C	-0.661592	-0.026800	-0.678019
C	1.196068	3.479668	1.208723
C	-1.703709	-0.685454	-0.016443
C	-0.883659	1.257035	-1.167734
C	-2.931424	-0.061373	0.157196
C	2.977390	-1.856533	-1.628482
C	1.449981	4.049577	-0.177934
C	3.908525	-1.124570	0.230393
C	-1.481968	-2.067058	0.516904
C	-2.104135	1.884209	-0.994867
C	-3.121426	1.218719	-0.331566
C	4.258687	-2.278606	-1.523933
H	1.881328	-0.209704	1.950097
H	0.577967	0.757915	1.282255
H	3.255490	3.096035	1.692769
H	2.114239	2.231094	2.716977
H	0.230614	2.965585	1.235223
H	1.116713	4.292294	1.935441
H	-0.090150	1.768019	-1.695721
H	-3.739089	-0.561024	0.672833
H	2.227743	-2.011390	-2.383356
H	2.367730	4.640756	-0.199903
H	1.548479	3.265209	-0.929064
H	0.632609	4.699769	-0.491060
H	4.023361	-0.622663	1.176220
H	-2.253964	2.884595	-1.376884
H	4.807590	-2.890817	-2.220924

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	1.729339
F2	C20	1.343412
F3	C20	1.334406
F4	C20	1.336877
O5	C11	1.421587
O5	C10	1.405638
N6	C9	1.393867
N6	C17	1.381202
N6	C19	1.369326
N7	C12	1.392730
N7	C9	1.265276
N8	C23	1.376872
N8	C19	1.295995
C9	C10	1.505874
C10	H24	1.097804
C10	H25	1.092609
C11	C13	1.518535
C11	H27	1.096353
C11	H26	1.092307
C12	C14	1.399112
C12	C15	1.391893
C13	C18	1.520554
C13	H28	1.094114
C13	H29	1.093059
C14	C20	1.497484
C14	C16	1.388132
C15	C21	1.383037
C15	H30	1.081449
C16	C22	1.383338
C16	H31	1.080674
C17	C23	1.353070
C17	H32	1.075075
C18	H33	1.091897
C18	H34	1.090473
C18	H35	1.090364
C19	H36	1.076887
C21	C22	1.384820
C21	H37	1.081276
C23	H38	1.077912

Solvation input


CPCM Dielectric	-0.02647393Eh
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	-1579.96705863	Eh
Nuclear Repulsion	2171.07548470	Eh
Electronic Energy	-3751.04254333	Eh
One Electron Energy	-6483.76796075	Eh
Two Electron Energy	2732.72541742	Eh
Potential Energy	-3154.89042789	Eh
Kinetic Energy	1574.92336926	Eh
Virial Ratio	2.00320250
Dispersion correction	-0.020259057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.64856	-28.53520	-0.88664
y	27.18596	-25.14068	2.04528
z	1.17720	-0.42299	0.75421
μ [Debye]			5.98169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96705863	Eh
Final Single Point Energy	-1579.98731769
CPCM Dielectric	-0.02647393	Eh
Nuclear Repulsion	2171.0754847	Eh
Dispersion correction	-0.020259057	Eh

Report data

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