triaziflam_CONF218_octanol

Title:	triaziflam_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371321
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_CONF218_octanol
F	4.238063	-3.381483	1.218114
O	-1.892331	1.554877	0.056786
N	-0.745939	-1.050210	-0.089762
N	1.042484	-2.211432	0.780974
N	2.327137	-3.550188	-0.664300
N	0.466190	-2.352159	-1.509931
N	1.742838	-3.667811	-2.869992
C	-1.097284	-0.397061	1.154693
C	-0.958027	1.110428	1.021258
C	2.913329	-3.477682	1.672845
C	-2.481827	-0.824665	1.622817
C	2.034823	-3.035988	0.513603
C	0.278448	-1.890332	-0.275292
C	-1.911389	2.855942	-0.301605
C	2.786315	-2.599348	2.898413
C	2.638620	-4.937231	1.987911
C	-2.859772	3.202066	-1.267892
C	-1.068280	3.823687	0.225162
C	-2.966934	4.509056	-1.709671
C	-1.165261	5.146122	-0.219017
C	-2.109422	5.477119	-1.177730
C	1.501390	-3.173799	-1.654117
C	-3.987942	4.891026	-2.740228
C	-0.238004	6.182975	0.343769
H	-0.363134	-0.703716	1.899039
H	-1.146152	1.583011	1.992061
H	0.064688	1.358451	0.717052
H	-1.299915	-0.839416	-0.906617
H	-2.504647	-1.898727	1.806879
H	-3.253526	-0.595424	0.887424
H	-2.745185	-0.321077	2.553912
H	2.996439	-1.553607	2.673519
H	3.486609	-2.934688	3.664481
H	1.783967	-2.656700	3.318032
H	1.605930	-5.070466	2.311670
H	3.287933	-5.285039	2.792886
H	2.801600	-5.567440	1.113438
H	-0.329959	3.579079	0.978701
H	-2.185891	6.503186	-1.520804
H	-3.520117	5.356195	-3.609612
H	-4.552237	4.026881	-3.089447
H	-4.702462	5.613165	-2.340718
H	-0.474099	7.178460	-0.030739
H	0.800195	5.969537	0.081822
H	2.515683	-4.292974	-3.019381
H	1.157043	-3.418494	-3.647899
H	-3.511493	2.432716	-1.666696
H	-0.289743	6.215905	1.433385

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	1.403907
O2	C14	1.349658
O2	C9	1.414449
N3	C8	1.448694
N3	H28	1.009245
N3	C13	1.337757
N4	C12	1.317618
N4	C13	1.342592
N5	C12	1.318069
N5	C22	1.342857
N6	C13	1.331490
N6	C22	1.329481
N7	H45	1.005204
N7	C22	1.334428
N7	H46	1.005213
C8	C11	1.522808
C8	H25	1.089525
C8	C9	1.519776
C9	H26	1.095985
C9	H27	1.095446
C10	C12	1.520101
C10	C16	1.518228
C10	C15	1.513149
C11	H31	1.090824
C11	H29	1.089958
C11	H30	1.090355
C14	C17	1.397477
C14	C18	1.387388
C15	H32	1.090093
C15	H33	1.090745
C15	H34	1.088150
C16	H37	1.090151
C16	H35	1.090422
C16	H36	1.091129
C17	C19	1.383790
C17	H47	1.084290
C18	H38	1.082946
C18	C20	1.398404
C19	C23	1.500135
C19	C21	1.398368
C20	C21	1.385687
C20	C24	1.500532
C21	H39	1.084602
C23	H40	1.091362
C23	H42	1.091619
C23	H41	1.089555
C24	H44	1.091801
C24	H48	1.091341
C24	H43	1.089490

Solvation input


CPCM Dielectric	-0.03120099Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29767710	Eh
Nuclear Repulsion	2020.24559303	Eh
Electronic Energy	-3131.54327013	Eh
One Electron Energy	-5527.41103455	Eh
Two Electron Energy	2395.86776442	Eh
Potential Energy	-2217.74207023	Eh
Kinetic Energy	1106.44439312	Eh
Virial Ratio	2.00438638
Dispersion correction	-0.019964713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86471	12.75217	-1.11254
y	16.97158	-16.55271	0.41887
z	6.93594	-6.88700	0.04894
μ [Debye]			3.02420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2976771	Eh
Final Single Point Energy	-1111.31764182
CPCM Dielectric	-0.03120099	Eh
Nuclear Repulsion	2020.24559303	Eh
Dispersion correction	-0.019964713	Eh

Report data

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