indaziflam_CONF49_water

Title:	indaziflam_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371558
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_CONF49_water
F	3.308283	2.162957	-1.401103
N	-0.129208	-0.393651	0.807581
N	1.821019	0.301100	-0.200545
N	1.773024	-1.546875	1.284283
N	3.798076	-0.910150	0.227908
N	3.719443	-2.671743	1.680296
C	-1.192457	1.854890	1.195961
C	-0.938226	0.664142	0.236362
C	-2.517880	1.510547	1.904063
C	-2.328207	0.149671	-0.036306
C	-3.223017	0.633659	0.908935
C	-1.312899	3.153198	0.409297
C	-2.737608	-0.714980	-1.037550
C	-4.556687	0.260354	0.842310
C	-4.075325	-1.099480	-1.116623
C	-4.970078	-0.600610	-0.167773
C	1.188316	-0.542795	0.629732
C	-4.545291	-2.008757	-2.214215
C	3.105224	0.048293	-0.355490
C	3.073505	-1.688881	1.051580
C	3.872855	0.893854	-1.336568
C	3.854673	0.270721	-2.715673
H	-0.369176	1.946849	1.906784
H	-0.442262	0.999783	-0.673574
H	-3.088401	2.402066	2.171951
H	-2.343605	0.960071	2.833407
H	-2.111482	3.101223	-0.334230
H	-0.385192	3.383343	-0.116858
H	-1.535650	3.991170	1.070885
H	-0.567769	-1.016308	1.469448
H	-2.023225	-1.092585	-1.761418
H	-5.273788	0.628149	1.566364
H	-3.779110	-2.734290	-2.487223
H	-5.441131	-2.557477	-1.925133
H	-4.788884	-1.445244	-3.117390
H	4.899743	1.006165	-0.984022
H	2.835598	0.179964	-3.092213
H	4.295828	-0.724456	-2.686181
H	4.435425	0.871636	-3.415039
H	4.699900	-2.820015	1.517425
H	3.227695	-3.291176	2.300530
H	-6.012170	-0.893438	-0.221793

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	1.390514
N2	H30	1.009012
N2	C17	1.337813
N2	C8	1.449044
N3	C19	1.317992
N3	C17	1.342323
N4	C20	1.328746
N4	C17	1.333603
N5	C20	1.345311
N5	C19	1.318715
N6	C20	1.333618
N6	H40	1.004892
N6	H41	1.005089
C7	C9	1.541664
C7	C12	1.522810
C7	C8	1.550272
C7	H23	1.091566
C8	C10	1.507009
C8	H24	1.089320
C9	H26	1.094110
C9	H25	1.091817
C9	C11	1.502142
C10	C13	1.384818
C10	C11	1.388672
C11	C14	1.386532
C12	H29	1.090648
C12	H27	1.092368
C12	H28	1.091076
C13	C15	1.394123
C13	H31	1.084856
C14	H32	1.083403
C14	C16	1.390115
C15	C16	1.396342
C15	C18	1.500787
C16	H42	1.083800
C18	H33	1.089938
C18	H35	1.092067
C18	H34	1.089583
C19	C21	1.505571
C21	H36	1.091513
C21	C22	1.513458
C22	H37	1.090199
C22	H39	1.089718
C22	H38	1.088974

Solvation input


CPCM Dielectric	-0.03140397Eh
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	-995.53131555	Eh
Nuclear Repulsion	1782.73326882	Eh
Electronic Energy	-2778.26458437	Eh
One Electron Energy	-4896.61087615	Eh
Two Electron Energy	2118.34629178	Eh
Potential Energy	-1986.75440494	Eh
Kinetic Energy	991.22308939	Eh
Virial Ratio	2.00434637
Dispersion correction	-0.018259087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.62339	15.37502	-0.24837
y	0.42802	-1.89981	-1.47179
z	-4.22630	4.85814	0.63184
μ [Debye]			4.11982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53131555	Eh
Final Single Point Energy	-995.54957464
CPCM Dielectric	-0.03140397	Eh
Nuclear Repulsion	1782.73326882	Eh
Dispersion correction	-0.018259087	Eh

Report data

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