triflumizole_E_CONF244_gas

Title:	triflumizole_E_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211729
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_CONF244_gas
Cl	-4.823546	1.886629	-0.200150
F	-1.173273	-2.940309	-0.468971
F	-0.581460	-2.077281	1.412280
F	-2.636728	-2.607452	1.067590
O	2.287818	1.596187	0.756478
N	2.663032	-1.030314	-0.516917
N	0.463946	-0.621283	-0.908653
N	4.026140	-2.406729	-1.576739
C	1.470713	-0.398594	-0.181911
C	1.499622	0.480214	1.044764
C	2.331976	2.530932	1.811336
C	-0.766415	-0.020835	-0.684323
C	3.190470	3.707310	1.397371
C	-1.806293	-0.712691	-0.053103
C	-1.009052	1.265572	-1.159801
C	-3.052088	-0.120450	0.095084
C	3.911370	-0.871647	0.056843
C	2.660423	4.446403	0.176737
C	2.810868	-1.976465	-1.502739
C	-1.553377	-2.090506	0.483537
C	-2.251179	1.855434	-1.014386
C	-3.270023	1.158644	-0.386506
C	4.724049	-1.723757	-0.612819
H	1.893719	-0.096778	1.895211
H	0.473369	0.766055	1.303617
H	2.739743	2.063701	2.719695
H	1.315507	2.873227	2.056613
H	3.246029	4.387848	2.250810
H	4.211548	3.362739	1.214770
H	-0.211527	1.798190	-1.660282
H	-3.857458	-0.646935	0.586584
H	4.112197	-0.164473	0.840225
H	2.648414	3.806177	-0.703728
H	1.643520	4.806052	0.343028
H	3.280642	5.312175	-0.052673
H	1.975858	-2.298077	-2.103043
H	-2.424940	2.854744	-1.389065
H	5.778829	-1.885022	-0.459632

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	1.725724
F2	C20	1.331884
F3	C20	1.344381
F4	C20	1.334916
O5	C11	1.410115
O5	C10	1.396337
N6	C9	1.390296
N6	C17	1.383012
N6	C19	1.374373
N7	C12	1.387318
N7	C9	1.261477
N8	C23	1.372104
N8	C19	1.291313
C9	C10	1.509262
C10	H24	1.100678
C10	H25	1.096314
C11	C13	1.514016
C11	H27	1.100244
C11	H26	1.099861
C12	C14	1.399446
C12	C15	1.392765
C13	C18	1.522221
C13	H29	1.093011
C13	H28	1.092967
C14	C20	1.500108
C14	C16	1.387341
C15	C21	1.382737
C15	H30	1.081762
C16	C22	1.384018
C16	H31	1.080453
C17	C23	1.354616
C17	H32	1.074297
C18	H34	1.091372
C18	H35	1.089432
C18	H33	1.088693
C19	H36	1.077516
C21	C22	1.384844
C21	H37	1.081294
C23	H38	1.077977

Total SCF energy

	Value	Units
Total Energy	-1579.95718190	Eh
Nuclear Repulsion	2136.59423384	Eh
Electronic Energy	-3716.55141574	Eh
One Electron Energy	-6414.84740020	Eh
Two Electron Energy	2698.29598445	Eh
Potential Energy	-3154.91075530	Eh
Kinetic Energy	1574.95357340	Eh
Virial Ratio	2.00317699
Dispersion correction	-0.018350578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.31588	-35.21434	0.10154
y	29.56804	-27.70115	1.86689
z	4.77050	-3.62248	1.14802
μ [Debye]			5.57664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9571819	Eh
Final Single Point Energy	-1579.97553248
Nuclear Repulsion	2136.59423384	Eh
Dispersion correction	-0.018350578	Eh

Report data

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