indaziflam_CONF44_gas

Title:	indaziflam_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371620
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_CONF44_gas
F	3.772803	-0.206383	-2.868453
N	-0.050160	-0.024012	1.357389
N	1.529095	0.302971	-0.289726
N	1.784253	-1.369769	1.365805
N	3.450277	-1.062058	-0.293383
N	3.659087	-2.670424	1.313795
C	-1.613687	1.831462	1.883047
C	-1.000108	0.907605	0.811780
C	-2.978549	2.225067	1.295168
C	-2.215188	0.273432	0.181230
C	-3.346019	1.029778	0.460364
C	-0.720536	2.989252	2.283459
C	-2.290226	-0.873925	-0.583663
C	-4.575396	0.629630	-0.030330
C	-3.524294	-1.293221	-1.079763
C	-4.653656	-0.529309	-0.794044
C	1.120318	-0.369337	0.792536
C	-3.629146	-2.558757	-1.881821
C	2.691611	-0.099155	-0.772029
C	2.937658	-1.672458	0.783403
C	3.208223	0.669081	-1.962072
C	4.236865	1.691983	-1.528122
H	-1.809394	1.211472	2.767620
H	-0.466891	1.502231	0.064724
H	-2.878557	3.116576	0.665109
H	-3.714514	2.463437	2.065222
H	-0.522309	3.644430	1.432985
H	0.239247	2.633149	2.659477
H	-1.178613	3.592864	3.067883
H	-0.353264	-0.622238	2.109490
H	-1.396649	-1.451989	-0.794678
H	-5.471121	1.202295	0.177846
H	-3.591806	-3.439188	-1.237094
H	-4.562518	-2.605150	-2.441690
H	-2.810398	-2.648646	-2.596009
H	2.360903	1.161297	-2.445641
H	4.608754	2.253786	-2.384601
H	5.078357	1.205865	-1.035546
H	3.790574	2.398058	-0.828025
H	4.499715	-2.966788	0.855334
H	3.292032	-3.197717	2.082891
H	-5.616633	-0.848850	-1.174461

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	1.380838
N2	H30	1.007672
N2	C17	1.344741
N2	C8	1.438054
N3	C19	1.321274
N3	C17	1.338054
N4	C20	1.327085
N4	C17	1.330530
N5	C20	1.339714
N5	C19	1.316001
N6	H40	1.002334
N6	H41	1.002136
N6	C20	1.340788
C7	H23	1.097797
C7	C12	1.516089
C7	C9	1.537327
C7	C8	1.541948
C8	C10	1.508704
C8	H24	1.093615
C9	H25	1.096249
C9	C11	1.503545
C9	H26	1.091535
C10	C13	1.380985
C10	C11	1.388796
C11	C14	1.382847
C12	H27	1.091723
C12	H29	1.090643
C12	H28	1.090588
C13	C15	1.394578
C13	H31	1.084972
C14	H32	1.083331
C14	C16	1.390152
C15	C16	1.393074
C15	C18	1.501956
C16	H42	1.083581
C18	H35	1.090180
C18	H33	1.091891
C18	H34	1.089398
C19	C21	1.507739
C21	C22	1.514181
C21	H36	1.092734
C22	H38	1.089519
C22	H37	1.089716
C22	H39	1.089887

Total SCF energy

	Value	Units
Total Energy	-995.51141243	Eh
Nuclear Repulsion	1784.60047035	Eh
Electronic Energy	-2780.11188278	Eh
One Electron Energy	-4899.22147632	Eh
Two Electron Energy	2119.10959354	Eh
Potential Energy	-1986.78539539	Eh
Kinetic Energy	991.27398296	Eh
Virial Ratio	2.00427473
Dispersion correction	-0.018277891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.88335	13.36396	-0.51939
y	8.50670	-8.53115	-0.02445
z	5.78438	-4.74778	1.03660
μ [Debye]			2.94773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51141243	Eh
Final Single Point Energy	-995.52969032
Nuclear Repulsion	1784.60047035	Eh
Dispersion correction	-0.018277891	Eh

Report data

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