indaziflam_CONF46_gas

Title:	indaziflam_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371618
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_CONF46_gas
F	2.605059	-2.609037	1.898559
N	0.355745	1.888669	-1.009414
N	0.983852	0.113316	0.304679
N	2.403856	0.958291	-1.385623
N	3.045781	-0.942376	-0.114027
N	4.425706	-0.055411	-1.700468
C	-1.018619	2.441457	1.039567
C	-0.964328	1.990693	-0.437457
C	-2.360266	1.886171	1.545756
C	-1.784951	0.724269	-0.444647
C	-2.575700	0.667134	0.693965
C	-0.831449	3.934463	1.228470
C	-1.825937	-0.273447	-1.396424
C	-3.407923	-0.418298	0.894735
C	-2.661142	-1.374157	-1.208703
C	-3.440075	-1.432416	-0.055701
C	1.272785	0.958796	-0.682753
C	-2.716006	-2.468731	-2.235202
C	1.901529	-0.816260	0.517292
C	3.255062	-0.001857	-1.048958
C	1.524882	-1.819866	1.576883
C	0.367987	-2.684096	1.114444
H	-0.223753	1.905329	1.562101
H	-1.483580	2.741555	-1.046332
H	-3.165726	2.612465	1.382078
H	-2.344426	1.671089	2.615848
H	-1.616274	4.501344	0.721753
H	0.129983	4.266179	0.833182
H	-0.858773	4.208477	2.283625
H	0.613989	2.504455	-1.759664
H	-1.194060	-0.217521	-2.276855
H	-4.022679	-0.490962	1.783809
H	-3.179375	-2.120987	-3.160354
H	-1.718360	-2.828439	-2.490172
H	-3.293512	-3.321999	-1.881951
H	1.230499	-1.263387	2.472667
H	-0.499367	-2.063860	0.893698
H	0.095095	-3.399718	1.889020
H	0.632999	-3.237318	0.213087
H	5.096954	-0.756376	-1.449865
H	4.648323	0.633637	-2.393119
H	-4.082621	-2.289885	0.105058

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	1.375881
N2	C17	1.346229
N2	H30	1.004369
N2	C8	1.442268
N3	C17	1.331668
N3	C19	1.323422
N4	C20	1.326567
N4	C17	1.331671
N5	C19	1.312929
N5	C20	1.342561
N6	C20	1.340799
N6	H41	1.002053
N6	H40	1.002361
C7	C12	1.516504
C7	C9	1.537721
C7	C8	1.545230
C7	H23	1.091919
C8	H24	1.097335
C8	C10	1.509074
C9	H26	1.091608
C9	H25	1.096841
C9	C11	1.502668
C10	C11	1.387439
C10	C13	1.379491
C11	C14	1.382413
C12	H28	1.091164
C12	H29	1.090496
C12	H27	1.092733
C13	H31	1.085152
C13	C15	1.394406
C14	C16	1.390251
C14	H32	1.083355
C15	C16	1.392675
C15	C18	1.501600
C16	H42	1.083495
C18	H34	1.090732
C18	H33	1.091578
C18	H35	1.089204
C19	C21	1.507256
C21	C22	1.516295
C21	H36	1.094879
C22	H38	1.089290
C22	H37	1.088910
C22	H39	1.090289

Total SCF energy

	Value	Units
Total Energy	-995.50736900	Eh
Nuclear Repulsion	1870.59505018	Eh
Electronic Energy	-2866.10241918	Eh
One Electron Energy	-5071.53455209	Eh
Two Electron Energy	2205.43213290	Eh
Potential Energy	-1986.79402059	Eh
Kinetic Energy	991.28665160	Eh
Virial Ratio	2.00425782
Dispersion correction	-0.021650720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.11209	16.78691	-0.32518
y	5.48423	-4.62958	0.85464
z	-1.19910	0.47668	-0.72242
μ [Debye]			2.96209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.507369	Eh
Final Single Point Energy	-995.52901972
Nuclear Repulsion	1870.59505018	Eh
Dispersion correction	-0.021650720	Eh

Report data

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