indaziflam_CONF14_octanol

Title:	indaziflam_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371602
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_CONF14_octanol
F	3.120652	2.008396	-1.696298
N	-0.031400	-0.146751	1.289312
N	1.669636	0.284236	-0.203323
N	1.850258	-1.418716	1.429861
N	3.623773	-1.026967	-0.092585
N	3.754257	-2.676928	1.484085
C	-1.531019	1.768776	1.813528
C	-0.945540	0.822694	0.744359
C	-2.884055	2.201536	1.226794
C	-2.179573	0.227431	0.110135
C	-3.285364	1.021833	0.387229
C	-0.610386	2.909306	2.198962
C	-2.293704	-0.916681	-0.659623
C	-4.527943	0.665365	-0.110628
C	-3.540075	-1.290751	-1.163269
C	-4.645247	-0.487805	-0.879020
C	1.192664	-0.429467	0.825117
C	-3.693040	-2.550823	-1.964477
C	2.876037	-0.067308	-0.598924
C	3.053638	-1.684026	0.934325
C	3.440044	0.658016	-1.792872
C	2.871747	0.099802	-3.077428
H	-1.737025	1.160403	2.702725
H	-0.396168	1.403623	-0.000915
H	-2.760742	3.092017	0.599888
H	-3.614106	2.455677	1.997052
H	-0.374440	3.535641	1.336171
H	0.330744	2.542091	2.611659
H	-1.067841	3.547209	2.956914
H	-0.366891	-0.733152	2.039540
H	-1.424142	-1.529997	-0.870502
H	-5.404024	1.268785	0.096722
H	-3.948318	-3.397696	-1.323301
H	-4.484389	-2.463016	-2.709027
H	-2.771035	-2.809528	-2.485345
H	4.527692	0.571414	-1.784698
H	1.785503	0.189916	-3.097500
H	3.126604	-0.955201	-3.173458
H	3.284316	0.621467	-3.941161
H	4.688522	-2.871971	1.168791
H	3.398056	-3.168391	2.285540
H	-5.618291	-0.771361	-1.264018

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	1.390994
N2	H30	1.009585
N2	C17	1.339305
N2	C8	1.439600
N3	C19	1.317379
N3	C17	1.339613
N4	C17	1.332951
N4	C20	1.328182
N5	C19	1.317738
N5	C20	1.345855
N6	H41	1.005358
N6	H40	1.005138
N6	C20	1.333776
C7	H23	1.096917
C7	C12	1.515564
C7	C9	1.536959
C7	C8	1.543042
C8	H24	1.093033
C8	C10	1.509773
C9	H25	1.095981
C9	C11	1.502537
C9	H26	1.091265
C10	C13	1.383671
C10	C11	1.389471
C11	C14	1.385256
C12	H29	1.091181
C12	H27	1.091959
C12	H28	1.091280
C13	C15	1.395360
C13	H31	1.084788
C14	H32	1.083802
C14	C16	1.390679
C15	C16	1.395323
C15	C18	1.501038
C16	H42	1.084178
C18	H33	1.092459
C18	H35	1.090103
C18	H34	1.090091
C19	C21	1.506556
C21	H36	1.091121
C21	C22	1.511505
C22	H39	1.090129
C22	H37	1.090160
C22	H38	1.089589

Solvation input


CPCM Dielectric	-0.02813235Eh
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	-995.54468994	Eh
Nuclear Repulsion	1792.05248875	Eh
Electronic Energy	-2787.59717868	Eh
One Electron Energy	-4915.09081870	Eh
Two Electron Energy	2127.49364002	Eh
Potential Energy	-1986.77298204	Eh
Kinetic Energy	991.22829210	Eh
Virial Ratio	2.00435460
Dispersion correction	-0.018322962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.74362	14.46737	-0.27625
y	-0.62704	-0.74837	-1.37542
z	-0.82053	1.56543	0.74490
μ [Debye]			4.03735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54468994	Eh
Final Single Point Energy	-995.5630129
CPCM Dielectric	-0.02813235	Eh
Nuclear Repulsion	1792.05248875	Eh
Dispersion correction	-0.018322962	Eh

Report data

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