indaziflam_CONF24_gas

Title:	indaziflam_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371625
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_CONF24_gas
F	4.648778	0.462688	-2.189257
N	-0.181622	-0.447384	0.833138
N	1.658982	0.280129	-0.350922
N	1.762927	-1.597582	1.087627
N	3.690742	-0.888504	-0.098924
N	3.755246	-2.696676	1.289066
C	-1.346739	1.711198	1.358624
C	-1.070012	0.574111	0.349624
C	-2.738694	2.230226	0.962918
C	-2.452972	0.062482	0.036253
C	-3.403460	1.014043	0.382645
C	-0.260835	2.767843	1.414123
C	-2.820519	-1.143558	-0.530304
C	-4.743642	0.757511	0.155917
C	-4.168667	-1.418439	-0.757236
C	-5.114376	-0.456256	-0.409545
C	1.116804	-0.584582	0.513183
C	-4.594101	-2.736364	-1.338316
C	2.938816	0.061581	-0.606805
C	3.040035	-1.701488	0.745952
C	3.590349	1.054749	-1.535410
C	4.079398	2.261602	-0.758927
H	-1.439668	1.242363	2.345690
H	-0.614985	0.991400	-0.553766
H	-2.653563	3.017712	0.205068
H	-3.280810	2.662759	1.806110
H	-0.136597	3.252556	0.444017
H	0.701362	2.335675	1.689658
H	-0.498462	3.541372	2.145695
H	-0.530384	-1.099696	1.516824
H	-2.064962	-1.874919	-0.796933
H	-5.500815	1.486649	0.417884
H	-5.563915	-2.663955	-1.829520
H	-3.877577	-3.100681	-2.074395
H	-4.679006	-3.501618	-0.564072
H	2.852851	1.360592	-2.282736
H	4.539536	2.989933	-1.426702
H	4.813286	1.965196	-0.009239
H	3.244201	2.744029	-0.252103
H	4.708652	-2.823913	1.006562
H	3.315510	-3.364353	1.893217
H	-6.164099	-0.661360	-0.584102

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	1.377797
N2	C17	1.344286
N2	H30	1.007260
N2	C8	1.437524
N3	C19	1.323335
N3	C17	1.337296
N4	C17	1.331777
N4	C20	1.326101
N5	C19	1.313772
N5	C20	1.340962
N6	H40	1.002487
N6	H41	1.002077
N6	C20	1.340485
C7	H23	1.096696
C7	C9	1.537372
C7	C8	1.545194
C7	C12	1.516168
C8	C10	1.507496
C8	H24	1.094209
C9	H26	1.091763
C9	H25	1.096229
C9	C11	1.502575
C10	C11	1.388842
C10	C13	1.382248
C11	C14	1.383222
C12	H29	1.090876
C12	H28	1.090189
C12	H27	1.091553
C13	C15	1.394475
C13	H31	1.084825
C14	H32	1.083319
C14	C16	1.389396
C15	C18	1.501857
C15	C16	1.393216
C16	H42	1.083723
C18	H33	1.089524
C18	H34	1.089929
C18	H35	1.091914
C19	C21	1.507709
C21	C22	1.516110
C21	H36	1.093590
C22	H39	1.089569
C22	H37	1.090008
C22	H38	1.090174

Total SCF energy

	Value	Units
Total Energy	-995.51191305	Eh
Nuclear Repulsion	1776.59840748	Eh
Electronic Energy	-2772.11032053	Eh
One Electron Energy	-4883.17638051	Eh
Two Electron Energy	2111.06605997	Eh
Potential Energy	-1986.77562351	Eh
Kinetic Energy	991.26371046	Eh
Virial Ratio	2.00428564
Dispersion correction	-0.018628460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.84707	16.03760	-0.80947
y	7.75765	-7.93107	-0.17342
z	4.95038	-4.09742	0.85297
μ [Debye]			3.02129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51191305	Eh
Final Single Point Energy	-995.53054151
Nuclear Repulsion	1776.59840748	Eh
Dispersion correction	-0.018628460	Eh

Report data

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