indaziflam_CONF38_gas

Title:	indaziflam_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371622
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_CONF38_gas
F	2.565239	1.731797	-2.210760
N	0.008284	0.025650	1.472822
N	1.525926	0.292149	-0.236043
N	1.875032	-1.275882	1.506761
N	3.476849	-1.030866	-0.221779
N	3.763163	-2.558013	1.453411
C	-1.646675	1.778668	2.028722
C	-0.946288	0.955509	0.929193
C	-2.996739	2.164402	1.403993
C	-2.104192	0.332148	0.188083
C	-3.274239	1.027074	0.462315
C	-0.823412	2.937905	2.554935
C	-2.098255	-0.747968	-0.673453
C	-4.462521	0.630182	-0.124370
C	-3.287757	-1.158145	-1.273325
C	-4.459006	-0.460268	-0.984682
C	1.168791	-0.326787	0.895301
C	-3.300435	-2.310593	-2.235531
C	2.681072	-0.104805	-0.725483
C	3.012807	-1.591063	0.902780
C	3.140875	0.494017	-2.029299
C	2.770752	-0.414631	-3.185582
H	-1.862032	1.090748	2.856984
H	-0.397505	1.616601	0.252143
H	-2.905023	3.105512	0.849585
H	-3.776765	2.313698	2.152918
H	-0.598668	3.651629	1.760303
H	0.124790	2.593143	2.968533
H	-1.351779	3.474896	3.343651
H	-0.272028	-0.541986	2.256416
H	-1.175278	-1.278237	-0.881593
H	-5.388357	1.151956	0.085880
H	-4.279748	-2.786066	-2.282544
H	-3.051277	-1.980476	-3.246157
H	-2.574463	-3.074482	-1.957442
H	4.226081	0.622572	-1.985370
H	1.691424	-0.563040	-3.228062
H	3.249133	-1.385713	-3.066634
H	3.098239	0.015367	-4.131794
H	4.663583	-2.763432	1.064241
H	3.497783	-2.951163	2.336317
H	-5.389172	-0.780515	-1.439269

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	1.377093
N2	C17	1.343324
N2	H30	1.007375
N2	C8	1.439228
N3	C17	1.338120
N3	C19	1.315860
N4	C17	1.331706
N4	C20	1.326146
N5	C20	1.339324
N5	C19	1.320821
N6	H40	1.002201
N6	H41	1.002256
N6	C20	1.342096
C7	H23	1.098012
C7	C12	1.516078
C7	C9	1.536799
C7	C8	1.541784
C8	C10	1.509492
C8	H24	1.093893
C9	H25	1.096115
C9	C11	1.502424
C9	H26	1.091613
C10	C13	1.381640
C10	C11	1.388213
C11	C14	1.383379
C12	H27	1.091491
C12	H29	1.090690
C12	H28	1.090418
C13	C15	1.393918
C13	H31	1.084617
C14	H32	1.083340
C14	C16	1.388967
C15	C16	1.393618
C15	C18	1.501379
C16	H42	1.083705
C18	H34	1.091981
C18	H35	1.089906
C18	H33	1.089651
C19	C21	1.506633
C21	H36	1.093676
C21	C22	1.516451
C22	H37	1.090311
C22	H38	1.089035
C22	H39	1.089708

Total SCF energy

	Value	Units
Total Energy	-995.51147609	Eh
Nuclear Repulsion	1802.36036444	Eh
Electronic Energy	-2797.87184053	Eh
One Electron Energy	-4934.93614117	Eh
Two Electron Energy	2137.06430064	Eh
Potential Energy	-1986.78752781	Eh
Kinetic Energy	991.27605173	Eh
Virial Ratio	2.00427270
Dispersion correction	-0.018498018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.16709	13.16805	0.00096
y	-0.74202	-0.11882	-0.86084
z	0.57490	0.09065	0.66555
μ [Debye]			2.76578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51147609	Eh
Final Single Point Energy	-995.52997411
Nuclear Repulsion	1802.36036444	Eh
Dispersion correction	-0.018498018	Eh

Report data

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