triflumizole_E_CONF168_gas

Title:	triflumizole_E_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432986
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_CONF168_gas
Cl	-5.002382	1.734510	-0.084578
F	-2.523462	-2.468959	1.566476
F	-1.216573	-2.991228	-0.055984
F	-0.464428	-1.852818	1.608840
O	2.286292	1.622061	0.312595
N	2.513226	-1.047373	-0.797172
N	0.277869	-0.720337	-1.007387
N	4.633838	-1.662402	-0.869825
C	1.341460	-0.411902	-0.403323
C	1.464660	0.574601	0.732851
C	2.508259	2.585626	1.316447
C	-0.944601	-0.125168	-0.731423
C	3.443632	3.653613	0.790077
C	-1.884009	-0.740521	0.104240
C	-1.289493	1.069055	-1.359912
C	-3.130280	-0.162805	0.300815
C	2.616725	-1.988748	-1.802728
C	3.711152	4.723735	1.838814
C	3.777857	-0.899383	-0.277561
C	-1.526425	-2.020105	0.800755
C	-2.530972	1.645048	-1.164206
C	-3.448974	1.025319	-0.332859
C	3.922623	-2.346537	-1.824899
H	1.872656	0.057922	1.615587
H	0.464762	0.928445	1.010156
H	2.943133	2.113358	2.211140
H	1.556028	3.037914	1.631413
H	4.382895	3.189532	0.480112
H	3.008052	4.105818	-0.103848
H	-0.571967	1.539890	-2.018387
H	-3.858120	-0.630213	0.948246
H	1.762174	-2.300992	-2.374889
H	2.791220	5.223394	2.146357
H	4.172734	4.302739	2.733492
H	4.384795	5.488641	1.454858
H	4.006088	-0.210996	0.518594
H	-2.782738	2.573273	-1.658402
H	4.399549	-3.062771	-2.474088

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	1.725593
F2	C20	1.334871
F3	C20	1.331574
F4	C20	1.344925
O5	C11	1.409058
O5	C10	1.396018
N6	C19	1.375205
N6	C17	1.381319
N6	C9	1.389955
N7	C12	1.387377
N7	C9	1.261448
N8	C23	1.373329
N8	C19	1.290612
C9	C10	1.509721
C10	H25	1.096312
C10	H24	1.101200
C11	H26	1.101194
C11	C13	1.514128
C11	H27	1.100233
C12	C15	1.392881
C12	C14	1.399814
C13	H28	1.092550
C13	H29	1.092392
C13	C18	1.522031
C14	C16	1.387656
C14	C20	1.500112
C15	H30	1.081720
C15	C21	1.382512
C16	H31	1.080457
C16	C22	1.383744
C17	H32	1.074766
C17	C23	1.354206
C18	H35	1.089173
C18	H34	1.091212
C18	H33	1.091108
C19	H36	1.076953
C21	C22	1.384893
C21	H37	1.081304
C23	H38	1.077913

Total SCF energy

	Value	Units
Total Energy	-1579.95794607	Eh
Nuclear Repulsion	2118.14295286	Eh
Electronic Energy	-3698.10089893	Eh
One Electron Energy	-6377.95448790	Eh
Two Electron Energy	2679.85358896	Eh
Potential Energy	-3154.90496642	Eh
Kinetic Energy	1574.94702036	Eh
Virial Ratio	2.00318165
Dispersion correction	-0.017704689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.20413	-37.47226	-0.26813
y	29.00354	-27.51588	1.48766
z	2.78788	-2.39454	0.39334
μ [Debye]			3.97021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95794607	Eh
Final Single Point Energy	-1579.97565076
Nuclear Repulsion	2118.14295286	Eh
Dispersion correction	-0.017704689	Eh

Report data

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