triflumizole_E_CONF204_gas

Title:	triflumizole_E_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432975
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_CONF204_gas
Cl	-4.769321	1.859612	0.311252
F	-1.293673	-3.047870	0.584274
F	-2.857606	-2.776599	-0.861738
F	-0.815302	-2.395150	-1.411393
O	2.224430	1.818544	-0.475252
N	2.712744	-1.086164	0.155113
N	0.497848	-0.772254	0.533896
N	4.857170	-1.614421	0.144494
C	1.531239	-0.394618	-0.084563
C	1.607964	0.726865	-1.092983
C	2.261780	2.968744	-1.291100
C	-0.722705	-0.125924	0.432133
C	2.888699	4.109171	-0.517231
C	-1.852317	-0.836618	0.007903
C	-0.877479	1.200692	0.831937
C	-3.092176	-0.219166	-0.035129
C	2.838806	-2.231759	0.914989
C	2.109770	4.497170	0.731608
C	3.978380	-0.767082	-0.275693
C	-1.703763	-2.269209	-0.417168
C	-2.116917	1.813912	0.799621
C	-3.220003	1.101879	0.361858
C	4.158952	-2.535271	0.886038
H	0.593086	0.969872	-1.430258
H	2.162901	0.389879	-1.980921
H	1.243435	3.243002	-1.605664
H	2.837332	2.769574	-2.206625
H	3.916220	3.846026	-0.254457
H	2.955719	4.964450	-1.194325
H	-0.014061	1.749875	1.184148
H	-3.965255	-0.757567	-0.374159
H	1.986699	-2.703385	1.370102
H	2.084622	3.685210	1.457145
H	2.563275	5.358604	1.220820
H	1.079363	4.764051	0.488510
H	4.189865	0.108712	-0.867092
H	-2.221802	2.842589	1.115859
H	4.654271	-3.370542	1.353849

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	1.725429
F2	C20	1.333181
F3	C20	1.336578
F4	C20	1.339294
O5	C10	1.397635
O5	C11	1.410660
N6	C17	1.380468
N6	C19	1.374497
N6	C9	1.389833
N7	C12	1.384864
N7	C9	1.262140
N8	C19	1.291051
N8	C23	1.373084
C9	C10	1.510140
C10	H25	1.099977
C10	H24	1.096715
C11	C13	1.514092
C11	H27	1.099598
C11	H26	1.100543
C12	C15	1.394169
C12	C14	1.400386
C13	H28	1.092746
C13	H29	1.092909
C13	C18	1.522128
C14	C16	1.385767
C14	C20	1.501689
C15	H30	1.082195
C15	C21	1.383217
C16	H31	1.080317
C16	C22	1.385315
C17	C23	1.354896
C17	H32	1.075009
C18	H34	1.089525
C18	H33	1.089181
C18	H35	1.091815
C19	H36	1.077726
C21	H37	1.081288
C21	C22	1.383989
C23	H38	1.077899

Total SCF energy

	Value	Units
Total Energy	-1579.95796486	Eh
Nuclear Repulsion	2130.48304297	Eh
Electronic Energy	-3710.44100783	Eh
One Electron Energy	-6402.65072672	Eh
Two Electron Energy	2692.20971889	Eh
Potential Energy	-3154.91069985	Eh
Kinetic Energy	1574.95273499	Eh
Virial Ratio	2.00317802
Dispersion correction	-0.018523096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.57230	-33.78290	-0.21060
y	31.18320	-29.55073	1.63247
z	-0.36586	-0.15385	-0.51971
μ [Debye]			4.38740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95796486	Eh
Final Single Point Energy	-1579.97648796
Nuclear Repulsion	2130.48304297	Eh
Dispersion correction	-0.018523096	Eh

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