indaziflam_CONF27_gas

Title:	indaziflam_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371624
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20FN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
indaziflam_CONF27_gas
F	3.006378	1.957134	-1.827047
N	-0.020784	-0.081654	1.355908
N	1.625011	0.295261	-0.210450
N	1.842219	-1.383589	1.445964
N	3.569572	-1.034568	-0.138987
N	3.730198	-2.666152	1.452720
C	-1.574980	1.783879	1.877158
C	-0.946375	0.870865	0.804640
C	-2.921431	2.202016	1.264760
C	-2.153928	0.261659	0.136458
C	-3.280952	1.025441	0.401010
C	-0.679757	2.924770	2.318425
C	-2.224378	-0.871710	-0.652777
C	-4.503871	0.649871	-0.128775
C	-3.448450	-1.264532	-1.188050
C	-4.576959	-0.491004	-0.916051
C	1.182001	-0.394438	0.845406
C	-3.563163	-2.508394	-2.021827
C	2.815729	-0.072592	-0.636718
C	3.021442	-1.664617	0.909999
C	3.357745	0.624027	-1.858009
C	2.808701	-0.014129	-3.117153
H	-1.798734	1.151238	2.745920
H	-0.388013	1.470904	0.080228
H	-2.797845	3.102813	0.652591
H	-3.672723	2.435168	2.021508
H	-1.153066	3.522626	3.098206
H	-0.448655	3.588687	1.483604
H	0.264875	2.552400	2.716126
H	-0.341887	-0.682025	2.098528
H	-1.333019	-1.457135	-0.850652
H	-5.396974	1.230409	0.068529
H	-4.185373	-2.345181	-2.902118
H	-2.588361	-2.851720	-2.366009
H	-4.014541	-3.325018	-1.454904
H	4.448154	0.555521	-1.839374
H	1.721151	0.051027	-3.135958
H	3.092620	-1.065024	-3.161567
H	3.203540	0.481790	-4.003603
H	4.653469	-2.857294	1.113015
H	3.394758	-3.123174	2.279151
H	-5.533887	-0.791388	-1.327011

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	C21	1.378982
N2	H30	1.007490
N2	C17	1.343554
N2	C8	1.438022
N3	C19	1.317129
N3	C17	1.336703
N4	C17	1.332283
N4	C20	1.325444
N5	C19	1.319626
N5	C20	1.340813
N6	H41	1.002186
N6	H40	1.002180
N6	C20	1.341623
C7	H23	1.097747
C7	C12	1.515841
C7	C9	1.537140
C7	C8	1.542412
C8	C10	1.508570
C8	H24	1.093886
C9	H25	1.096111
C9	C11	1.503213
C9	H26	1.091543
C10	C13	1.382888
C10	C11	1.386915
C11	C14	1.384650
C12	H28	1.091384
C12	H27	1.090647
C12	H29	1.090484
C13	C15	1.392544
C13	H31	1.084619
C14	H32	1.083322
C14	C16	1.388071
C15	C16	1.394941
C15	C18	1.501844
C16	H42	1.083896
C18	H35	1.091796
C18	H34	1.089299
C18	H33	1.090273
C19	C21	1.506855
C21	H36	1.092718
C21	C22	1.514641
C22	H39	1.089783
C22	H37	1.089662
C22	H38	1.089478

Total SCF energy

	Value	Units
Total Energy	-995.51173750	Eh
Nuclear Repulsion	1796.05636481	Eh
Electronic Energy	-2791.56810231	Eh
One Electron Energy	-4922.28458267	Eh
Two Electron Energy	2130.71648036	Eh
Potential Energy	-1986.79253989	Eh
Kinetic Energy	991.28080239	Eh
Virial Ratio	2.00426815
Dispersion correction	-0.018392238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.46184	14.26330	-0.19854
y	-0.73484	-0.23928	-0.97412
z	-0.43154	0.98678	0.55524
μ [Debye]			2.89433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.5117375	Eh
Final Single Point Energy	-995.53012974
Nuclear Repulsion	1796.05636481	Eh
Dispersion correction	-0.018392238	Eh

Report data

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