indaziflam_CONF58_gas

Title:	indaziflam_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371616
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_CONF58_gas
F	3.308846	2.381756	-0.949400
N	-0.165560	-0.611061	0.551273
N	1.817654	0.291326	-0.158459
N	1.752418	-1.708957	1.115263
N	3.823310	-0.825058	0.376540
N	3.722904	-2.755745	1.595668
C	-1.005335	1.743165	0.811884
C	-0.938857	0.457338	-0.048490
C	-2.271803	1.568280	1.673475
C	-2.380134	0.034013	-0.136880
C	-3.133772	0.659331	0.844328
C	-1.100057	2.968343	-0.086668
C	-2.951926	-0.871292	-1.015423
C	-4.489399	0.384365	0.942971
C	-4.310412	-1.156829	-0.928029
C	-5.063042	-0.516131	0.057926
C	1.171843	-0.676763	0.505001
C	-4.958525	-2.136138	-1.863931
C	3.126604	0.148609	-0.179472
C	3.073421	-1.734187	1.015644
C	3.930658	1.151120	-0.967631
C	4.087526	0.681412	-2.400114
H	-0.107502	1.828665	1.425689
H	-0.504953	0.676450	-1.026522
H	-2.751881	2.522830	1.900900
H	-2.040268	1.099724	2.635350
H	-1.969432	2.917647	-0.745924
H	-0.207317	3.054629	-0.707119
H	-1.185226	3.882608	0.501584
H	-0.636255	-1.335394	1.067124
H	-2.345344	-1.351098	-1.775522
H	-5.100504	0.867012	1.696061
H	-4.281842	-2.433055	-2.664077
H	-5.262509	-3.044152	-1.340039
H	-5.852550	-1.717163	-2.327187
H	4.910587	1.255122	-0.494455
H	3.113501	0.573971	-2.877423
H	4.591503	-0.284066	-2.424815
H	4.681195	1.390377	-2.976646
H	4.724944	-2.763404	1.600911
H	3.213136	-3.420256	2.146116
H	-6.124263	-0.725295	0.129609

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	1.378930
N2	H30	1.006138
N2	C17	1.339815
N2	C8	1.448855
N3	C19	1.316875
N3	C17	1.339570
N4	C20	1.324994
N4	C17	1.332258
N5	C20	1.340635
N5	C19	1.320067
N6	C20	1.342325
N6	H40	1.002083
N6	H41	1.002213
C7	C12	1.522310
C7	C8	1.548552
C7	C9	1.541708
C7	H23	1.090950
C8	C10	1.504758
C8	H24	1.092167
C9	C11	1.502220
C9	H26	1.094695
C9	H25	1.092411
C10	C13	1.385049
C10	C11	1.386276
C11	C14	1.386745
C12	H29	1.090493
C12	H27	1.092246
C12	H28	1.090591
C13	C15	1.390918
C13	H31	1.084392
C14	H32	1.083301
C14	C16	1.386818
C15	C16	1.396085
C15	C18	1.501669
C16	H42	1.084010
C18	H33	1.089171
C18	H35	1.090608
C18	H34	1.091494
C19	C21	1.507556
C21	H36	1.093148
C21	C22	1.515665
C22	H39	1.089708
C22	H37	1.089996
C22	H38	1.089381

Total SCF energy

	Value	Units
Total Energy	-995.51062506	Eh
Nuclear Repulsion	1789.00692749	Eh
Electronic Energy	-2784.51755256	Eh
One Electron Energy	-4908.28717488	Eh
Two Electron Energy	2123.76962232	Eh
Potential Energy	-1986.78620024	Eh
Kinetic Energy	991.27557517	Eh
Virial Ratio	2.00427232
Dispersion correction	-0.018594643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.10671	14.88592	-0.22079
y	0.44303	-1.48851	-1.04548
z	-5.15340	5.48473	0.33133
μ [Debye]			2.84359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51062506	Eh
Final Single Point Energy	-995.52921971
Nuclear Repulsion	1789.00692749	Eh
Dispersion correction	-0.018594643	Eh

Report data

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