triaziflam_CONF111_water

Title:	triaziflam_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371270
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_CONF111_water
F	3.833698	-2.296200	0.783756
O	-2.912492	1.585972	-0.374815
N	-1.764061	-1.916460	-0.366521
N	0.494732	-1.647728	-0.024044
N	1.960479	-3.336259	-0.753346
N	-0.370298	-3.534389	-1.160558
N	1.099121	-5.119915	-1.889829
C	-2.132373	-0.656075	0.242517
C	-2.565130	0.305051	-0.867942
C	2.865304	-1.380567	0.350699
C	-3.225023	-0.864619	1.278025
C	1.688994	-2.189484	-0.165148
C	-0.515340	-2.372931	-0.525348
C	-1.939680	2.469320	-0.031792
C	3.457122	-0.579525	-0.796098
C	2.513988	-0.501892	1.532724
C	-2.379028	3.637712	0.584283
C	-0.582289	2.283572	-0.282950
C	-1.474358	4.628677	0.945771
C	0.332383	3.271461	0.073513
C	-0.120548	4.437976	0.681614
C	0.883230	-3.968899	-1.252396
C	-1.957312	5.873806	1.629745
C	1.796472	3.066100	-0.183205
H	-1.244497	-0.263514	0.735949
H	-1.793296	0.368347	-1.640840
H	-3.469530	-0.076953	-1.346395
H	-2.506114	-2.478425	-0.757221
H	-4.118668	-1.302170	0.827933
H	-3.511351	0.077957	1.743076
H	-2.881401	-1.529515	2.070030
H	3.792112	-1.229456	-1.604776
H	4.306366	0.011801	-0.451160
H	2.714952	0.107307	-1.202295
H	2.096550	-1.082259	2.355776
H	1.786912	0.257046	1.253166
H	3.408744	0.009686	1.888749
H	-0.211031	1.385541	-0.758749
H	0.590710	5.210290	0.952356
H	-2.162251	5.685133	2.685457
H	-1.216825	6.671177	1.579601
H	-2.882256	6.242756	1.186402
H	2.269855	3.980286	-0.542290
H	1.968505	2.285325	-0.923227
H	2.029881	-5.491063	-1.966652
H	0.331631	-5.644525	-2.271884
H	-3.438124	3.772463	0.773538
H	2.319866	2.771834	0.729106

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	1.401324
O2	C14	1.358062
O2	C9	1.415837
N3	C8	1.447464
N3	C13	1.338991
N3	H28	1.009502
N4	C12	1.318966
N4	C13	1.340698
N5	C12	1.317108
N5	C22	1.345269
N6	C13	1.331733
N6	C22	1.329874
N7	H45	1.004971
N7	C22	1.333330
N7	H46	1.005098
C8	C11	1.519754
C8	H25	1.088992
C8	C9	1.531065
C9	H26	1.094123
C9	H27	1.092146
C10	C15	1.518901
C10	C12	1.517943
C10	C16	1.514158
C11	H31	1.089695
C11	H30	1.089360
C11	H29	1.092078
C14	C18	1.392872
C14	C17	1.392018
C15	H34	1.089748
C15	H33	1.090809
C15	H32	1.090224
C16	H37	1.090438
C16	H36	1.087556
C16	H35	1.090181
C17	H47	1.084278
C17	C19	1.389645
C18	H38	1.081978
C18	C20	1.392701
C19	C21	1.392461
C19	C23	1.500470
C20	C21	1.391291
C20	C24	1.500545
C21	H39	1.084278
C23	H41	1.089328
C23	H42	1.090045
C23	H40	1.091845
C24	H43	1.090307
C24	H44	1.089421
C24	H48	1.092174

Solvation input


CPCM Dielectric	-0.03803544Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28318271	Eh
Nuclear Repulsion	2123.13112483	Eh
Electronic Energy	-3234.41430754	Eh
One Electron Energy	-5732.96656866	Eh
Two Electron Energy	2498.55226112	Eh
Potential Energy	-2217.72436513	Eh
Kinetic Energy	1106.44118242	Eh
Virial Ratio	2.00437619
Dispersion correction	-0.023774783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.55436	4.58487	-0.96949
y	21.00702	-21.20433	-0.19731
z	4.61466	-5.37310	-0.75844
μ [Debye]			3.16867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28318271	Eh
Final Single Point Energy	-1111.30695749
CPCM Dielectric	-0.03803544	Eh
Nuclear Repulsion	2123.13112483	Eh
Dispersion correction	-0.023774783	Eh

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