indaziflam_CONF55_water

Title:	indaziflam_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371557
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_CONF55_water
F	3.343491	2.020307	-1.497514
N	-0.080499	-0.224554	1.014931
N	1.816307	0.271697	-0.191977
N	1.770281	-1.495488	1.386167
N	3.748140	-1.031873	0.161192
N	3.663885	-2.736616	1.679096
C	-1.274116	1.961450	1.352971
C	-0.895234	0.802709	0.397241
C	-2.623711	1.539035	1.968208
C	-2.237974	0.231402	0.018862
C	-3.212117	0.635805	0.921962
C	-1.411199	3.263689	0.574300
C	-2.536855	-0.623829	-1.028633
C	-4.512388	0.175690	0.776149
C	-3.841521	-1.086544	-1.192994
C	-4.814291	-0.679487	-0.277098
C	1.199809	-0.484473	0.728918
C	-4.196647	-1.978980	-2.345877
C	3.071103	-0.060324	-0.418309
C	3.037888	-1.731249	1.065377
C	3.809822	0.711078	-1.479363
C	3.607558	0.093736	-2.845239
H	-0.508001	2.087686	2.119689
H	-0.345144	1.173538	-0.465689
H	-3.258871	2.397097	2.197688
H	-2.483722	0.994232	2.906679
H	-1.699395	4.083605	1.233249
H	-2.170900	3.187918	-0.207006
H	-0.470060	3.538605	0.095348
H	-0.514907	-0.812009	1.711321
H	-1.761023	-0.935367	-1.720067
H	-5.288715	0.473394	1.470774
H	-3.360805	-2.618313	-2.629539
H	-5.046915	-2.619079	-2.112049
H	-4.466441	-1.393988	-3.227796
H	4.871673	0.740217	-1.227967
H	2.551011	0.069041	-3.114311
H	3.987182	-0.927153	-2.858289
H	4.148705	0.659767	-3.603352
H	4.638810	-2.906677	1.503803
H	3.204207	-3.254362	2.408040
H	-5.830069	-1.039457	-0.392984

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	1.389919
N2	H30	1.009343
N2	C17	1.337367
N2	C8	1.449346
N3	C19	1.317565
N3	C17	1.341607
N4	C20	1.328652
N4	C17	1.334004
N5	C20	1.345784
N5	C19	1.318373
N6	C20	1.333899
N6	H40	1.005051
N6	H41	1.005348
C7	C9	1.542192
C7	C12	1.523465
C7	C8	1.549081
C7	H23	1.091203
C8	C10	1.507486
C8	H24	1.088467
C9	H26	1.094137
C9	H25	1.091952
C9	C11	1.502224
C10	C11	1.388555
C10	C13	1.384917
C11	C14	1.386965
C12	H27	1.090657
C12	H28	1.092395
C12	H29	1.091200
C13	C15	1.394013
C13	H31	1.084920
C14	C16	1.389893
C14	H32	1.083428
C15	C16	1.396726
C15	C18	1.500565
C16	H42	1.083888
C18	H33	1.089882
C18	H35	1.092147
C18	H34	1.089660
C19	C21	1.505524
C21	H36	1.091594
C21	C22	1.512494
C22	H37	1.090551
C22	H39	1.089939
C22	H38	1.089265

Solvation input


CPCM Dielectric	-0.03145756Eh
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	-995.53056472	Eh
Nuclear Repulsion	1785.38783977	Eh
Electronic Energy	-2780.91840449	Eh
One Electron Energy	-4901.91479026	Eh
Two Electron Energy	2120.99638576	Eh
Potential Energy	-1986.76082969	Eh
Kinetic Energy	991.23026497	Eh
Virial Ratio	2.00433835
Dispersion correction	-0.018211778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.01100	15.69214	-0.31886
y	0.73005	-2.10091	-1.37085
z	-4.18981	4.90288	0.71307
μ [Debye]			4.01039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53056472	Eh
Final Single Point Energy	-995.5487765
CPCM Dielectric	-0.03145756	Eh
Nuclear Repulsion	1785.38783977	Eh
Dispersion correction	-0.018211778	Eh

Report data

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