indaziflam_CONF103_octanol

Title:	indaziflam_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371613
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_CONF103_octanol
F	5.549584	-1.194115	0.583083
N	-0.119001	-0.144125	0.170987
N	2.035173	-0.889739	0.319385
N	1.549330	1.280788	-0.493776
N	3.791697	0.514948	-0.385745
N	3.285038	2.599274	-1.171063
C	-1.363323	1.825195	1.119879
C	-1.166526	0.832793	-0.054658
C	-2.429251	1.162906	2.014964
C	-2.496420	0.128955	-0.126043
C	-3.206529	0.309255	1.054161
C	-1.838688	3.174209	0.598864
C	-3.009252	-0.627627	-1.166239
C	-4.454661	-0.276842	1.196743
C	-4.266326	-1.218190	-1.038562
C	-4.972744	-1.031605	0.150718
C	1.184387	0.097335	-0.009839
C	-4.836975	-2.050481	-2.149782
C	3.305773	-0.605352	0.107421
C	2.858991	1.438186	-0.672808
C	4.271073	-1.716191	0.433615
C	4.284769	-2.769414	-0.653419
H	-0.424136	1.968044	1.657001
H	-0.934336	1.367051	-0.978244
H	-3.051137	1.898423	2.529940
H	-1.972568	0.542727	2.792413
H	-1.101351	3.617518	-0.073107
H	-2.000894	3.875875	1.418400
H	-2.778647	3.088719	0.048409
H	-0.358862	-1.023679	0.602613
H	-2.442584	-0.753802	-2.082857
H	-5.030872	-0.146451	2.105263
H	-5.924892	-2.095833	-2.101116
H	-4.562715	-1.655930	-3.128530
H	-4.468430	-3.077936	-2.104058
H	3.981679	-2.164161	1.387420
H	4.993732	-3.561002	-0.410519
H	4.557693	-2.338367	-1.617707
H	3.298734	-3.222358	-0.748970
H	4.265860	2.755483	-1.326732
H	2.630026	3.322064	-1.415104
H	-5.953392	-1.481160	0.257904

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	1.389062
N2	C17	1.337842
N2	H30	1.008687
N2	C8	1.450032
N3	C19	1.319177
N3	C17	1.344076
N4	C20	1.331179
N4	C17	1.329639
N5	C20	1.343396
N5	C19	1.316969
N6	C20	1.333379
N6	H40	1.005309
N6	H41	1.005496
C7	C9	1.541430
C7	C12	1.522257
C7	C8	1.550203
C7	H23	1.091319
C8	C10	1.506354
C8	H24	1.091950
C9	H25	1.092212
C9	H26	1.094353
C9	C11	1.502006
C10	C11	1.389116
C10	C13	1.384710
C11	C14	1.386244
C12	H27	1.091666
C12	H29	1.092626
C12	H28	1.091002
C13	C15	1.394741
C13	H31	1.084998
C14	H32	1.083711
C14	C16	1.390052
C15	C16	1.395789
C15	C18	1.501052
C16	H42	1.084094
C18	H34	1.090338
C18	H33	1.089949
C18	H35	1.092511
C19	C21	1.507372
C21	H36	1.092781
C21	C22	1.513641
C22	H38	1.090936
C22	H37	1.090064
C22	H39	1.089290

Solvation input


CPCM Dielectric	-0.02796369Eh
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	-995.54321128	Eh
Nuclear Repulsion	1767.90896977	Eh
Electronic Energy	-2763.45218104	Eh
One Electron Energy	-4866.49165453	Eh
Two Electron Energy	2103.03947349	Eh
Potential Energy	-1986.75255722	Eh
Kinetic Energy	991.20934595	Eh
Virial Ratio	2.00437230
Dispersion correction	-0.018293636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.35106	20.77829	-1.57277
y	1.42756	-0.97375	0.45381
z	-3.28324	2.90665	-0.37658
μ [Debye]			4.26944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54321128	Eh
Final Single Point Energy	-995.56150491
CPCM Dielectric	-0.02796369	Eh
Nuclear Repulsion	1767.90896977	Eh
Dispersion correction	-0.018293636	Eh

Report data

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