indaziflam_CONF32_water

Title:	indaziflam_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371565
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_CONF32_water
F	4.265002	-0.002116	-2.587428
N	-0.103750	-0.191145	1.150864
N	1.608195	0.269772	-0.328012
N	1.755783	-1.489347	1.250713
N	3.553665	-1.060372	-0.236667
N	3.652053	-2.756542	1.291047
C	-1.496338	1.799432	1.697715
C	-1.024408	0.786468	0.634475
C	-2.886122	2.237834	1.209573
C	-2.318745	0.199119	0.129856
C	-3.380966	1.031974	0.461644
C	-0.516177	2.930227	1.934633
C	-2.517149	-0.972630	-0.577609
C	-4.666605	0.684421	0.082066
C	-3.808518	-1.338178	-0.961581
C	-4.869460	-0.497603	-0.623424
C	1.115236	-0.471934	0.674386
C	-4.051482	-2.625964	-1.692788
C	2.819961	-0.081533	-0.720722
C	2.964611	-1.744055	0.761990
C	3.421789	0.775539	-1.802486
C	4.204434	1.926655	-1.211561
H	-1.635938	1.241080	2.630813
H	-0.521617	1.315759	-0.178046
H	-2.800238	3.095661	0.533380
H	-3.542150	2.542607	2.026176
H	-0.376793	3.523770	1.028934
H	0.461659	2.551895	2.237899
H	-0.865058	3.600527	2.721353
H	-0.441082	-0.793527	1.887320
H	-1.677400	-1.611498	-0.831264
H	-5.510328	1.315954	0.333471
H	-4.143148	-3.462669	-0.996922
H	-4.970856	-2.589398	-2.276413
H	-3.231580	-2.863470	-2.370585
H	2.623007	1.150319	-2.444676
H	4.629739	2.546704	-2.000615
H	5.011989	1.569471	-0.572437
H	3.549907	2.557114	-0.611329
H	4.585403	-2.954128	0.974946
H	3.278768	-3.277298	2.065566
H	-5.875763	-0.774634	-0.915435

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	1.389924
N2	H30	1.009467
N2	C17	1.338582
N2	C8	1.438748
N3	C19	1.321368
N3	C17	1.340872
N4	C20	1.328530
N4	C17	1.333260
N5	C20	1.346003
N5	C19	1.315582
N6	H41	1.005191
N6	C20	1.333270
N6	H40	1.005038
C7	C12	1.515105
C7	C9	1.536873
C7	H23	1.096320
C7	C8	1.542496
C8	H24	1.092309
C8	C10	1.508286
C9	H26	1.090917
C9	H25	1.095664
C9	C11	1.502786
C10	C13	1.383064
C10	C11	1.389980
C11	C14	1.384825
C12	H27	1.091793
C12	H28	1.091453
C12	H29	1.090848
C13	H31	1.085206
C13	C15	1.395956
C14	H32	1.083470
C14	C16	1.391419
C15	C18	1.500696
C15	C16	1.395175
C16	H42	1.083818
C18	H35	1.089980
C18	H34	1.089589
C18	H33	1.092111
C19	C21	1.505650
C21	C22	1.512215
C21	H36	1.091293
C22	H39	1.089111
C22	H37	1.089932
C22	H38	1.090048

Solvation input


CPCM Dielectric	-0.03216190Eh
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	-995.53350871	Eh
Nuclear Repulsion	1777.26580046	Eh
Electronic Energy	-2772.79930916	Eh
One Electron Energy	-4885.28254103	Eh
Two Electron Energy	2112.48323186	Eh
Potential Energy	-1986.76982914	Eh
Kinetic Energy	991.23632043	Eh
Virial Ratio	2.00433518
Dispersion correction	-0.018235396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.33546	14.41792	-0.91754
y	8.64108	-8.55958	0.08150
z	5.58198	-4.11246	1.46952
μ [Debye]			4.40839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53350871	Eh
Final Single Point Energy	-995.5517441
CPCM Dielectric	-0.0321619	Eh
Nuclear Repulsion	1777.26580046	Eh
Dispersion correction	-0.018235396	Eh

Report data

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