indaziflam_CONF33_gas

Title:	indaziflam_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371623
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_CONF33_gas
F	2.925091	1.889173	-1.927195
N	-0.003589	-0.044451	1.408895
N	1.594631	0.279648	-0.215537
N	1.863538	-1.342973	1.488902
N	3.546086	-1.040519	-0.153240
N	3.755092	-2.620473	1.484546
C	-1.599331	1.780351	1.931742
C	-0.937138	0.898343	0.854100
C	-2.940857	2.189530	1.302859
C	-2.122095	0.283748	0.150763
C	-3.266149	1.026022	0.408861
C	-0.730991	2.926629	2.411169
C	-2.160682	-0.834893	-0.659400
C	-4.473443	0.640530	-0.146378
C	-3.369754	-1.235253	-1.225196
C	-4.514896	-0.487687	-0.955661
C	1.184582	-0.374610	0.875683
C	-3.431992	-2.433351	-2.128073
C	2.774644	-0.098756	-0.662439
C	3.028661	-1.638102	0.929938
C	3.275934	0.555947	-1.924125
C	2.684188	-0.123368	-3.141511
H	-1.829861	1.127902	2.784117
H	-0.377740	1.520826	0.149675
H	-2.820480	3.104335	0.711118
H	-3.708843	2.395837	2.050593
H	-0.493416	3.608329	1.592515
H	0.211051	2.562084	2.822096
H	-1.229373	3.504124	3.190725
H	-0.309988	-0.626161	2.172202
H	-1.257750	-1.405413	-0.848881
H	-5.380548	1.198776	0.051476
H	-3.231135	-2.155116	-3.164719
H	-2.695394	-3.185953	-1.847444
H	-4.413566	-2.905978	-2.104368
H	4.366504	0.486867	-1.940108
H	3.047174	0.343079	-4.057135
H	1.596491	-0.058198	-3.124179
H	2.967352	-1.175266	-3.161187
H	4.673057	-2.813437	1.131637
H	3.448216	-3.045373	2.338875
H	-5.460828	-0.799143	-1.383096

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	1.378620
N2	H30	1.007425
N2	C17	1.343529
N2	C8	1.438114
N3	C19	1.317324
N3	C17	1.336770
N4	C17	1.332196
N4	C20	1.325539
N5	C19	1.319592
N5	C20	1.340936
N6	H40	1.002217
N6	H41	1.002293
N6	C20	1.341769
C7	H23	1.097897
C7	C12	1.515855
C7	C9	1.537079
C7	C8	1.541995
C8	C10	1.508818
C8	H24	1.093904
C9	H25	1.096137
C9	C11	1.502930
C9	H26	1.091545
C10	C13	1.381742
C10	C11	1.387964
C11	C14	1.383638
C12	H27	1.091490
C12	H29	1.090684
C12	H28	1.090503
C13	C15	1.393653
C13	H31	1.084750
C14	H32	1.083339
C14	C16	1.389076
C15	C16	1.393863
C15	C18	1.501499
C16	H42	1.083740
C18	H33	1.091968
C18	H34	1.089834
C18	H35	1.089691
C19	C21	1.507242
C21	H36	1.092873
C21	C22	1.514484
C22	H39	1.089522
C22	H37	1.089816
C22	H38	1.089785

Total SCF energy

	Value	Units
Total Energy	-995.51169585	Eh
Nuclear Repulsion	1799.07142143	Eh
Electronic Energy	-2794.58311728	Eh
One Electron Energy	-4928.30984474	Eh
Two Electron Energy	2133.72672745	Eh
Potential Energy	-1986.79236256	Eh
Kinetic Energy	991.28066671	Eh
Virial Ratio	2.00426825
Dispersion correction	-0.018462827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.38802	14.22909	-0.15893
y	-0.65642	-0.27361	-0.93004
z	-0.26197	0.84373	0.58176
μ [Debye]			2.81746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.51169585	Eh
Final Single Point Energy	-995.53015868
Nuclear Repulsion	1799.07142143	Eh
Dispersion correction	-0.018462827	Eh

Report data

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