triaziflam_CONF26_gas

Title:	triaziflam_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371388
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF26_gas
F	3.749837	-1.087783	1.135834
O	-2.614403	0.972028	1.146412
N	-1.881351	-1.438128	-0.209291
N	0.262180	-1.529306	0.625253
N	2.044902	-0.950423	-0.798044
N	-0.170756	-0.989379	-1.637859
N	1.596964	-0.459648	-2.983254
C	-2.522063	-1.466153	1.088481
C	-2.272526	-0.180924	1.888235
C	2.500690	-1.553374	1.510405
C	-4.006781	-1.724063	0.883024
C	1.542387	-1.319675	0.357209
C	-0.555636	-1.318967	-0.408956
C	-1.667927	1.516010	0.332307
C	2.072911	-0.784357	2.749319
C	2.608629	-3.047539	1.775035
C	-2.067819	1.905183	-0.938007
C	-0.353113	1.721439	0.737271
C	-1.156350	2.468217	-1.822160
C	0.573051	2.277894	-0.136551
C	0.160329	2.642056	-1.414040
C	1.132587	-0.806879	-1.772283
C	-1.592853	2.845313	-3.208126
C	1.999584	2.464110	0.293785
H	-2.094048	-2.287849	1.670115
H	-2.903431	-0.182640	2.780332
H	-1.234426	-0.160404	2.224150
H	-2.438207	-1.140437	-0.994232
H	-4.479723	-0.901737	0.343206
H	-4.514843	-1.821245	1.841865
H	-4.170644	-2.644866	0.323223
H	2.033946	0.287322	2.549896
H	2.783970	-0.951851	3.558899
H	1.089034	-1.107428	3.082160
H	2.967193	-3.572593	0.889334
H	1.636077	-3.455903	2.043595
H	3.303692	-3.240837	2.592857
H	-0.037639	1.457986	1.739335
H	0.878139	3.078881	-2.099134
H	-2.505351	3.442772	-3.193056
H	-0.828831	3.423044	-3.727860
H	-1.799872	1.956730	-3.808299
H	2.584562	1.558587	0.120414
H	2.069778	2.699884	1.356091
H	2.558764	-0.187786	-3.066295
H	0.942658	-0.182251	-3.690731
H	-3.099447	1.753847	-1.235891
H	2.479593	3.274473	-0.254255

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C10	1.384719
O2	C14	1.361800
O2	C9	1.412968
N3	C13	1.345952
N3	H28	1.007393
N3	C8	1.447587
N4	C12	1.324659
N4	C13	1.335161
N5	C22	1.342410
N5	C12	1.312813
N6	C13	1.329272
N6	C22	1.322906
N7	C22	1.342634
N7	H45	1.002928
N7	H46	1.002791
C8	C11	1.520894
C8	C9	1.534174
C8	H25	1.093928
C9	H27	1.091289
C9	H26	1.092649
C10	C16	1.521252
C10	C12	1.517505
C10	C15	1.519635
C11	H30	1.089471
C11	H31	1.090003
C11	H29	1.091466
C14	C18	1.391019
C14	C17	1.387468
C15	H32	1.090772
C15	H34	1.087737
C15	H33	1.090449
C16	H37	1.090555
C16	H36	1.088459
C16	H35	1.090283
C17	H47	1.084386
C17	C19	1.389068
C18	H38	1.083081
C18	C20	1.389600
C19	C21	1.389398
C19	C23	1.501212
C20	C21	1.391018
C20	C24	1.501620
C21	H39	1.084168
C23	H41	1.089783
C23	H40	1.090796
C23	H42	1.092083
C24	H44	1.090418
C24	H43	1.091892
C24	H48	1.089699

Total SCF energy

	Value	Units
Total Energy	-1111.25649516	Eh
Nuclear Repulsion	2304.70370708	Eh
Electronic Energy	-3415.96020224	Eh
One Electron Energy	-6095.68386457	Eh
Two Electron Energy	2679.72366233	Eh
Potential Energy	-2217.77308954	Eh
Kinetic Energy	1106.51659438	Eh
Virial Ratio	2.00428362
Dispersion correction	-0.030727829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.45589	7.75700	-0.69890
y	2.76432	-2.95230	-0.18797
z	3.80530	-4.05421	-0.24891
μ [Debye]			1.94534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.25649516	Eh
Final Single Point Energy	-1111.28722299
Nuclear Repulsion	2304.70370708	Eh
Dispersion correction	-0.030727829	Eh

Report data

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