indaziflam_CONF106_octanol

Title:	indaziflam_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371612
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_CONF106_octanol
F	3.619665	-2.967182	0.841536
N	-0.100639	-0.022748	0.311038
N	2.005396	-0.881985	0.444154
N	1.567312	1.062441	-0.837427
N	3.755116	0.157883	-0.744455
N	3.293575	2.023164	-1.980975
C	-1.373589	2.008572	1.063454
C	-1.128543	0.938167	-0.031773
C	-2.488089	1.412776	1.946593
C	-2.461131	0.239925	-0.122283
C	-3.226737	0.504275	1.005400
C	-1.811290	3.323245	0.432494
C	-2.924327	-0.591761	-1.128312
C	-4.484352	-0.067320	1.126987
C	-4.186423	-1.173661	-1.019212
C	-4.951586	-0.898484	0.116292
C	1.185765	0.068350	-0.042828
C	-4.700826	-2.095901	-2.085835
C	3.255667	-0.769018	0.053756
C	2.856942	1.060612	-1.167725
C	4.254206	-1.755630	0.601284
C	4.870935	-1.249917	1.885260
H	-0.459502	2.178756	1.635510
H	-0.839895	1.403428	-0.975086
H	-3.125442	2.184527	2.383958
H	-2.075730	0.839929	2.783105
H	-2.717585	3.202598	-0.165616
H	-1.034971	3.724587	-0.221577
H	-2.019339	4.074499	1.195867
H	-0.332527	-0.765240	0.953994
H	-2.312205	-0.787123	-2.002552
H	-5.104003	0.129035	1.994093
H	-5.789049	-2.075205	-2.146444
H	-4.306014	-1.834667	-3.067809
H	-4.409066	-3.129892	-1.887713
H	5.028450	-1.928279	-0.149369
H	5.594454	-1.968069	2.272190
H	4.109670	-1.075641	2.646485
H	5.396430	-0.312028	1.706656
H	4.254674	2.042474	-2.275120
H	2.656112	2.705659	-2.352973
H	-5.937072	-1.340807	0.208388

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	1.388604
N2	C17	1.337294
N2	H30	1.009187
N2	C8	1.448262
N3	C19	1.314667
N3	C17	1.346136
N4	C17	1.328602
N4	C20	1.331257
N5	C20	1.341937
N5	C19	1.321263
N6	H40	1.005289
N6	H41	1.005257
N6	C20	1.333615
C7	C9	1.541758
C7	C12	1.522517
C7	C8	1.550915
C7	H23	1.091680
C8	C10	1.507158
C8	H24	1.090699
C9	H26	1.094507
C9	H25	1.092294
C9	C11	1.502271
C10	C11	1.388417
C10	C13	1.385044
C11	C14	1.386759
C12	H28	1.091584
C12	H27	1.092548
C12	H29	1.091057
C13	C15	1.394058
C13	H31	1.084968
C14	H32	1.083695
C14	C16	1.389477
C15	C16	1.396627
C15	C18	1.500940
C16	H42	1.084119
C18	H35	1.092480
C18	H33	1.090106
C18	H34	1.090134
C19	C21	1.506742
C21	H36	1.092127
C21	C22	1.511521
C22	H39	1.089807
C22	H38	1.090578
C22	H37	1.090384

Solvation input


CPCM Dielectric	-0.02832767Eh
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	-995.54296941	Eh
Nuclear Repulsion	1770.19550739	Eh
Electronic Energy	-2765.73847679	Eh
One Electron Energy	-4871.24704712	Eh
Two Electron Energy	2105.50857033	Eh
Potential Energy	-1986.76575660	Eh
Kinetic Energy	991.22278719	Eh
Virial Ratio	2.00435844
Dispersion correction	-0.018130034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57143	15.23939	-0.33204
y	9.86718	-8.25584	1.61134
z	0.94096	-1.33021	-0.38925
μ [Debye]			4.29721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54296941	Eh
Final Single Point Energy	-995.56109944
CPCM Dielectric	-0.02832767	Eh
Nuclear Repulsion	1770.19550739	Eh
Dispersion correction	-0.018130034	Eh

Report data

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