indaziflam_CONF130_water

Title:	indaziflam_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371572
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_CONF130_water
F	0.571788	-0.301354	2.655326
N	0.299899	0.660810	-1.986373
N	1.041924	0.010947	0.094027
N	2.150892	-0.664743	-1.886606
N	2.887716	-1.447561	0.226700
N	3.982000	-2.016000	-1.697480
C	-0.733709	2.571526	-0.682724
C	-0.918603	1.273663	-1.503907
C	-1.943537	2.606409	0.270030
C	-1.777993	0.405151	-0.619079
C	-2.348909	1.165292	0.393468
C	-0.592800	3.814116	-1.541414
C	-2.036260	-0.948727	-0.729471
C	-3.176354	0.557684	1.323323
C	-2.862591	-1.576547	0.203989
C	-3.421267	-0.808748	1.225981
C	1.184703	-0.015448	-1.238902
C	-3.113770	-3.053848	0.120792
C	1.909247	-0.731388	0.748364
C	2.981438	-1.356483	-1.110814
C	1.819668	-0.759900	2.252497
C	2.889941	0.098235	2.886944
H	0.167845	2.452860	-0.078608
H	-1.485164	1.514086	-2.409371
H	-2.759477	3.194168	-0.165260
H	-1.704015	3.069945	1.228663
H	-0.457313	4.705627	-0.927040
H	-1.481185	3.968526	-2.157613
H	0.267889	3.748455	-2.209069
H	0.418367	0.584147	-2.983194
H	-1.584583	-1.533964	-1.523937
H	-3.623757	1.130686	2.126933
H	-3.941476	-3.357863	0.760658
H	-3.346537	-3.364831	-0.898211
H	-2.234975	-3.622318	0.432563
H	1.914920	-1.794620	2.589202
H	2.794010	0.085791	3.972683
H	2.825566	1.130392	2.540988
H	3.878181	-0.284191	2.638011
H	4.593329	-2.596928	-1.150776
H	4.062909	-2.033960	-2.699157
H	-4.059385	-1.287968	1.959265

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	1.389151
N2	H30	1.006759
N2	C17	1.341237
N2	C8	1.446758
N3	C17	1.340814
N3	C19	1.315852
N4	C20	1.330475
N4	C17	1.332151
N5	C19	1.320015
N5	C20	1.343883
N6	H41	1.005100
N6	H40	1.005030
N6	C20	1.334265
C7	C8	1.546925
C7	C12	1.516982
C7	C9	1.540338
C7	H23	1.091713
C8	H24	1.094833
C8	C10	1.508570
C9	H25	1.095763
C9	H26	1.091427
C9	C11	1.502126
C10	C13	1.382705
C10	C11	1.388888
C11	C14	1.385093
C12	H27	1.091148
C12	H28	1.092141
C12	H29	1.091265
C13	C15	1.395825
C13	H31	1.085215
C14	H32	1.083647
C14	C16	1.391616
C15	C16	1.395028
C15	C18	1.500810
C16	H42	1.083767
C18	H34	1.090531
C18	H35	1.092081
C18	H33	1.089473
C19	C21	1.507068
C21	H36	1.092286
C21	C22	1.511424
C22	H39	1.088502
C22	H38	1.090494
C22	H37	1.090040

Solvation input


CPCM Dielectric	-0.03620183Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.52897663	Eh
Nuclear Repulsion	1870.28601702	Eh
Electronic Energy	-2865.81499365	Eh
One Electron Energy	-5072.91626805	Eh
Two Electron Energy	2207.10127440	Eh
Potential Energy	-1986.75149790	Eh
Kinetic Energy	991.22252127	Eh
Virial Ratio	2.00434459
Dispersion correction	-0.020236651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.13174	7.09270	0.96095
y	6.17608	-6.45774	-0.28166
z	-1.62445	0.25016	-1.37428
μ [Debye]			4.32212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.52897663	Eh
Final Single Point Energy	-995.54921328
CPCM Dielectric	-0.03620183	Eh
Nuclear Repulsion	1870.28601702	Eh
Dispersion correction	-0.020236651	Eh

Report data

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