triflumizole_E_CONF45_gas

Title:	triflumizole_E_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432945
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_CONF45_gas
Cl	-5.349134	1.272569	-0.327719
F	-2.203181	-2.093979	1.951775
F	-0.916869	-2.740219	0.359309
F	-0.243114	-1.240468	1.749385
O	2.312134	2.022835	0.407670
N	2.499285	-0.368837	-1.128927
N	0.242827	-0.468309	-0.982999
N	4.634736	-0.674200	-1.605269
C	1.276188	0.253636	-0.897756
C	1.328612	1.728322	-0.528434
C	2.054671	1.493023	1.694612
C	-1.048062	-0.007014	-0.803740
C	3.224015	1.802446	2.603573
C	-1.865657	-0.596078	0.170877
C	-1.604941	0.958973	-1.640527
C	-3.182772	-0.191491	0.318126
C	2.689443	-1.733862	-1.233586
C	4.521857	1.134355	2.171790
C	3.724856	0.210169	-1.367820
C	-1.305578	-1.672060	1.056452
C	-2.922801	1.355538	-1.502498
C	-3.706147	0.782746	-0.516167
C	4.004262	-1.891162	-1.516521
H	0.331462	2.028129	-0.182160
H	1.544341	2.319150	-1.424305
H	1.907956	0.405696	1.647920
H	1.128091	1.925753	2.096674
H	3.355949	2.885288	2.671907
H	2.949730	1.464122	3.606069
H	-1.000055	1.384956	-2.430770
H	-3.813488	-0.632614	1.076198
H	1.881534	-2.427947	-1.088333
H	5.314704	1.322527	2.895260
H	4.402617	0.052818	2.088222
H	4.866103	1.500009	1.205849
H	3.883398	1.275182	-1.352337
H	-3.337098	2.105005	-2.162491
H	4.542382	-2.813912	-1.661218

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	1.724774
F2	C20	1.336155
F3	C20	1.333442
F4	C20	1.339872
O5	C11	1.415347
O5	C10	1.389368
N6	C17	1.382175
N6	C19	1.376351
N6	C9	1.391718
N7	C9	1.263450
N7	C12	1.382505
N8	C19	1.290880
N8	C23	1.373452
C9	C10	1.521133
C10	H25	1.094624
C10	H24	1.097314
C11	C13	1.513049
C11	H26	1.098174
C11	H27	1.098845
C12	C14	1.401905
C12	C15	1.394079
C13	C18	1.522227
C13	H28	1.092988
C13	H29	1.093020
C14	C16	1.385700
C14	C20	1.501888
C15	H30	1.082512
C15	C21	1.383138
C16	H31	1.080308
C16	C22	1.385317
C17	H32	1.074974
C17	C23	1.354084
C18	H35	1.088692
C18	H33	1.089690
C18	H34	1.091295
C19	H36	1.076860
C21	H37	1.081172
C21	C22	1.383680
C23	H38	1.077951

Total SCF energy

	Value	Units
Total Energy	-1579.95705118	Eh
Nuclear Repulsion	2162.73413425	Eh
Electronic Energy	-3742.69118544	Eh
One Electron Energy	-6467.19317878	Eh
Two Electron Energy	2724.50199335	Eh
Potential Energy	-3154.90842175	Eh
Kinetic Energy	1574.95137057	Eh
Virial Ratio	2.00317831
Dispersion correction	-0.020040883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.56224	-37.24630	-0.68407
y	16.02102	-14.97068	1.05034
z	3.12836	-3.10238	0.02598
μ [Debye]			3.18673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95705118	Eh
Final Single Point Energy	-1579.97709206
Nuclear Repulsion	2162.73413425	Eh
Dispersion correction	-0.020040883	Eh

Report data

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