indaziflam_CONF33_water

Title:	indaziflam_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371564
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_CONF33_water
F	2.922892	1.841255	-1.959793
N	0.033520	0.044836	1.472609
N	1.587460	0.287389	-0.212629
N	1.836151	-1.342366	1.489061
N	3.486722	-1.110229	-0.198394
N	3.681240	-2.684437	1.446727
C	-1.622364	1.822230	1.977634
C	-0.917128	0.967357	0.906433
C	-2.968599	2.189065	1.333047
C	-2.070693	0.319549	0.177738
C	-3.241614	1.026740	0.422554
C	-0.810349	3.009927	2.454065
C	-2.064377	-0.796971	-0.639600
C	-4.429154	0.609599	-0.155607
C	-3.253567	-1.227797	-1.230076
C	-4.425171	-0.513909	-0.975368
C	1.177735	-0.347642	0.894956
C	-3.267214	-2.420989	-2.139702
C	2.737100	-0.145092	-0.692758
C	2.978440	-1.689874	0.905286
C	3.232451	0.484514	-1.968207
C	2.599416	-0.164772	-3.177549
H	-1.832318	1.164519	2.829900
H	-0.375995	1.620474	0.217875
H	-2.871662	3.113159	0.752263
H	-3.754253	2.358528	2.070692
H	-0.582167	3.685055	1.626845
H	0.134423	2.699488	2.902135
H	-1.353978	3.580977	3.208047
H	-0.282666	-0.514441	2.251597
H	-1.146773	-1.348587	-0.816994
H	-5.355498	1.139097	0.032883
H	-3.072987	-2.129243	-3.174136
H	-2.502503	-3.145962	-1.861614
H	-4.232347	-2.926844	-2.124342
H	4.318996	0.393741	-2.012920
H	2.976601	0.286392	-4.095186
H	1.513979	-0.065473	-3.157752
H	2.842782	-1.226498	-3.205317
H	4.554500	-2.969796	1.039040
H	3.356323	-3.145508	2.278775
H	-5.354692	-0.849520	-1.420532

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	1.391633
N2	H30	1.009746
N2	C17	1.340504
N2	C8	1.440601
N3	C19	1.318801
N3	C17	1.340852
N4	C17	1.332647
N4	C20	1.329052
N5	C19	1.318263
N5	C20	1.346272
N6	H40	1.005098
N6	H41	1.005217
N6	C20	1.332757
C7	H23	1.096823
C7	C12	1.515579
C7	C9	1.537013
C7	C8	1.541310
C8	C10	1.510418
C8	H24	1.092474
C9	H25	1.095745
C9	C11	1.501511
C9	H26	1.090912
C10	C13	1.383726
C10	C11	1.389644
C11	C14	1.385109
C12	H27	1.091860
C12	H29	1.090926
C12	H28	1.090749
C13	C15	1.395867
C13	H31	1.085240
C14	H32	1.083517
C14	C16	1.390789
C15	C16	1.395410
C15	C18	1.500438
C16	H42	1.083889
C18	H33	1.092197
C18	H34	1.089817
C18	H35	1.089774
C19	C21	1.506169
C21	H36	1.091247
C21	C22	1.511560
C22	H39	1.089615
C22	H37	1.089897
C22	H38	1.090149

Solvation input


CPCM Dielectric	-0.03257524Eh
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	-995.53390076	Eh
Nuclear Repulsion	1801.44105226	Eh
Electronic Energy	-2796.97495302	Eh
One Electron Energy	-4934.00007968	Eh
Two Electron Energy	2137.02512666	Eh
Potential Energy	-1986.76095124	Eh
Kinetic Energy	991.22705048	Eh
Virial Ratio	2.00434497
Dispersion correction	-0.018531730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.56317	14.29049	-0.27268
y	-0.52881	-0.91491	-1.44372
z	-0.25180	1.05066	0.79886
μ [Debye]			4.25085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53390076	Eh
Final Single Point Energy	-995.55243249
CPCM Dielectric	-0.03257524	Eh
Nuclear Repulsion	1801.44105226	Eh
Dispersion correction	-0.018531730	Eh

Report data

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