indaziflam_CONF82_water

Title:	indaziflam_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371550
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_CONF82_water
F	5.573166	-1.033472	0.627572
N	-0.093840	0.080388	0.441381
N	2.056231	-0.652909	0.641068
N	1.513390	1.135511	-0.815915
N	3.741117	0.328105	-0.686198
N	3.182572	2.056694	-2.069289
C	-1.523470	2.088311	0.945208
C	-1.177328	0.924371	-0.018104
C	-2.617241	1.516753	1.869148
C	-2.456683	0.129810	-0.056430
C	-3.269119	0.461157	1.020545
C	-2.036431	3.288308	0.160988
C	-2.835368	-0.831420	-0.977477
C	-4.488092	-0.180675	1.176989
C	-4.062724	-1.478467	-0.837660
C	-4.873369	-1.141229	0.247848
C	1.186408	0.204602	0.074890
C	-4.505576	-2.493081	-1.850390
C	3.297564	-0.529245	0.210738
C	2.795556	1.151294	-1.170987
C	4.280399	-1.513426	0.791545
C	4.160774	-2.865701	0.124741
H	-0.638222	2.387449	1.509534
H	-0.903586	1.304300	-1.002175
H	-3.316226	2.284440	2.207247
H	-2.186668	1.069404	2.769926
H	-2.920818	3.037351	-0.429359
H	-1.276534	3.664485	-0.525844
H	-2.310569	4.104720	0.830434
H	-0.295925	-0.606130	1.152477
H	-2.184819	-1.078020	-1.809945
H	-5.141575	0.057563	2.007710
H	-3.704619	-3.191900	-2.093876
H	-5.358625	-3.070034	-1.495412
H	-4.802301	-2.012991	-2.785096
H	4.095781	-1.604941	1.864241
H	4.326812	-2.794872	-0.950899
H	3.166302	-3.277738	0.288942
H	4.883008	-3.565856	0.544857
H	4.131189	2.067174	-2.402163
H	2.510450	2.661245	-2.509072
H	-5.828633	-1.639445	0.366098

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	1.388701
N2	C8	1.448233
N2	C17	1.337453
N2	H30	1.008862
N3	C19	1.319615
N3	C17	1.346282
N4	C17	1.329301
N4	C20	1.330517
N5	C20	1.344153
N5	C19	1.317681
N6	H40	1.005380
N6	H41	1.005305
N6	C20	1.332845
C7	C8	1.550013
C7	C9	1.541648
C7	C12	1.522538
C7	H23	1.091610
C8	H24	1.089806
C8	C10	1.506501
C9	H26	1.094036
C9	H25	1.091895
C9	C11	1.503115
C10	C11	1.389143
C10	C13	1.384086
C11	C14	1.386477
C12	H29	1.090797
C12	H28	1.091188
C12	H27	1.092533
C13	C15	1.394497
C13	H31	1.084909
C14	H32	1.083464
C14	C16	1.390829
C15	C16	1.396138
C15	C18	1.500394
C16	H42	1.083850
C18	H33	1.090489
C18	H35	1.091883
C18	H34	1.089301
C19	C21	1.507287
C21	H36	1.092307
C21	C22	1.512477
C22	H37	1.090682
C22	H39	1.090108
C22	H38	1.088904

Solvation input


CPCM Dielectric	-0.03199299Eh
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	-995.53172395	Eh
Nuclear Repulsion	1766.42367820	Eh
Electronic Energy	-2761.95540215	Eh
One Electron Energy	-4863.58249118	Eh
Two Electron Energy	2101.62708903	Eh
Potential Energy	-1986.75189827	Eh
Kinetic Energy	991.22017432	Eh
Virial Ratio	2.00434974
Dispersion correction	-0.018113549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.70987	21.02755	-1.68232
y	0.41430	-0.08977	0.32453
z	-2.61697	2.16181	-0.45516
μ [Debye]			4.50600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53172395	Eh
Final Single Point Energy	-995.5498375
CPCM Dielectric	-0.03199299	Eh
Nuclear Repulsion	1766.4236782	Eh
Dispersion correction	-0.018113549	Eh

Report data

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