indaziflam_CONF45_octanol

Title:	indaziflam_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371590
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_CONF45_octanol
F	3.420894	-0.299991	-2.969483
N	-0.061976	0.030092	1.390354
N	1.498178	0.341851	-0.277540
N	1.799284	-1.277044	1.424287
N	3.433209	-1.003199	-0.268704
N	3.680233	-2.568470	1.379523
C	-1.676159	1.821874	1.954344
C	-1.027964	0.955083	0.854943
C	-3.067088	2.164298	1.397029
C	-2.217630	0.301385	0.192228
C	-3.380726	0.992684	0.510827
C	-0.843442	3.019638	2.365055
C	-2.246417	-0.808626	-0.632393
C	-4.595195	0.560467	0.005115
C	-3.464110	-1.258497	-1.146005
C	-4.626889	-0.561518	-0.816843
C	1.107237	-0.306618	0.831865
C	-3.518197	-2.487392	-2.006499
C	2.660227	-0.055853	-0.758885
C	2.948550	-1.594715	0.836359
C	3.158926	0.659042	-1.989918
C	4.413163	1.451737	-1.717606
H	-1.823412	1.173899	2.827059
H	-0.510067	1.593490	0.134659
H	-3.026660	3.087829	0.808399
H	-3.805212	2.323698	2.185046
H	-0.687517	3.698386	1.523924
H	0.137684	2.716979	2.735537
H	-1.330210	3.585366	3.161177
H	-0.348020	-0.529374	2.180845
H	-1.332220	-1.338860	-0.878000
H	-5.515195	1.080531	0.245692
H	-4.421330	-2.514004	-2.616163
H	-2.660613	-2.545969	-2.677579
H	-3.510547	-3.395581	-1.399319
H	2.366236	1.307243	-2.366784
H	4.220996	2.207997	-0.955788
H	4.746209	1.967803	-2.618498
H	5.218691	0.809145	-1.361412
H	4.536985	-2.862582	0.943588
H	3.347864	-3.067142	2.186726
H	-5.577811	-0.904854	-1.208074

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	1.395679
N2	H30	1.009802
N2	C17	1.338784
N2	C8	1.440627
N3	C19	1.319174
N3	C17	1.343178
N4	C20	1.329431
N4	C17	1.331022
N5	C20	1.343856
N5	C19	1.317286
N6	H40	1.005269
N6	H41	1.005346
N6	C20	1.333636
C7	H23	1.096899
C7	C12	1.515500
C7	C9	1.537055
C7	C8	1.542779
C8	C10	1.510569
C8	H24	1.092973
C9	H25	1.095915
C9	C11	1.502133
C9	H26	1.091424
C10	C13	1.383095
C10	C11	1.390033
C11	C14	1.384735
C12	H27	1.092022
C12	H29	1.091239
C12	H28	1.091544
C13	C15	1.396051
C13	H31	1.085001
C14	H32	1.083856
C14	C16	1.391212
C15	C16	1.395056
C15	C18	1.501186
C16	H42	1.084064
C18	H34	1.090518
C18	H35	1.092490
C18	H33	1.089976
C19	C21	1.508383
C21	C22	1.508519
C21	H36	1.091123
C22	H39	1.090263
C22	H38	1.090344
C22	H37	1.090515

Solvation input


CPCM Dielectric	-0.02834819Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-995.54393616	Eh
Nuclear Repulsion	1783.59837144	Eh
Electronic Energy	-2779.14230760	Eh
One Electron Energy	-4897.98831075	Eh
Two Electron Energy	2118.84600315	Eh
Potential Energy	-1986.76514586	Eh
Kinetic Energy	991.22120970	Eh
Virial Ratio	2.00436101
Dispersion correction	-0.018203144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.66008	12.14543	-0.51465
y	8.22645	-8.12109	0.10536
z	5.67677	-4.10049	1.57629
μ [Debye]			4.22324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54393616	Eh
Final Single Point Energy	-995.5621393
CPCM Dielectric	-0.02834819	Eh
Nuclear Repulsion	1783.59837144	Eh
Dispersion correction	-0.018203144	Eh

Report data

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