indaziflam_CONF18_octanol

Title:	indaziflam_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371600
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_CONF18_octanol
F	5.527229	-1.196031	-0.045430
N	-0.108543	-0.176859	0.509932
N	2.029765	-0.899163	0.193060
N	1.424107	1.334072	-0.302235
N	3.650819	0.593453	-0.643227
N	3.028659	2.741487	-1.109070
C	-1.577291	1.282326	1.935069
C	-1.217643	0.739909	0.533300
C	-3.074408	1.614676	1.827884
C	-2.511389	0.114844	0.075157
C	-3.572164	0.624996	0.814103
C	-0.709754	2.433904	2.403503
C	-2.717873	-0.812982	-0.930989
C	-4.862919	0.204111	0.540623
C	-4.012980	-1.251369	-1.211878
C	-5.072205	-0.730007	-0.468006
C	1.140389	0.106458	0.118641
C	-4.258844	-2.287204	-2.269923
C	3.247277	-0.579464	-0.200584
C	2.687127	1.528735	-0.673588
C	4.244346	-1.709364	-0.185637
C	4.163157	-2.518602	-1.461397
H	-1.472640	0.445173	2.635254
H	-0.965391	1.576029	-0.125290
H	-3.213402	2.638446	1.461522
H	-3.589131	1.550084	2.788182
H	-0.769128	3.278819	1.714020
H	0.338817	2.144586	2.485495
H	-1.024013	2.787141	3.387255
H	-0.258241	-1.107275	0.871468
H	-1.880781	-1.204255	-1.499967
H	-5.704435	0.588340	1.105222
H	-5.233096	-2.157913	-2.741799
H	-3.500744	-2.250355	-3.052417
H	-4.237594	-3.295148	-1.848725
H	4.043546	-2.345529	0.679517
H	4.885471	-3.335225	-1.445379
H	4.356848	-1.897527	-2.337116
H	3.170137	-2.954705	-1.566396
H	3.977417	2.935273	-1.379068
H	2.350578	3.483206	-1.137579
H	-6.081713	-1.064147	-0.679090

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	1.388869
N2	C17	1.339107
N2	H30	1.009352
N2	C8	1.439136
N3	C19	1.318900
N3	C17	1.344545
N4	C17	1.328408
N4	C20	1.330795
N5	C20	1.343271
N5	C19	1.317009
N6	H40	1.005283
N6	H41	1.005362
N6	C20	1.333063
C7	C9	1.537304
C7	H23	1.096374
C7	C8	1.545483
C7	C12	1.515976
C8	H24	1.093832
C8	C10	1.508105
C9	H26	1.091460
C9	H25	1.096196
C9	C11	1.501659
C10	C13	1.384134
C10	C11	1.389798
C11	C14	1.384913
C12	H27	1.092151
C12	H28	1.090839
C12	H29	1.091468
C13	C15	1.395845
C13	H31	1.085151
C14	H32	1.083768
C14	C16	1.390579
C15	C16	1.395393
C15	C18	1.500954
C16	H42	1.084118
C18	H35	1.092616
C18	H33	1.090206
C18	H34	1.090124
C19	C21	1.506998
C21	H36	1.092482
C21	C22	1.512951
C22	H38	1.090933
C22	H37	1.090352
C22	H39	1.089633

Solvation input


CPCM Dielectric	-0.02821183Eh
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	-995.54515017	Eh
Nuclear Repulsion	1766.17121528	Eh
Electronic Energy	-2761.71636545	Eh
One Electron Energy	-4862.93962463	Eh
Two Electron Energy	2101.22325918	Eh
Potential Energy	-1986.75933668	Eh
Kinetic Energy	991.21418651	Eh
Virial Ratio	2.00436935
Dispersion correction	-0.018245632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.73078	18.16860	-1.56218
y	0.21127	0.31016	0.52144
z	0.00384	-0.12952	-0.12568
μ [Debye]			4.19829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54515017	Eh
Final Single Point Energy	-995.5633958
CPCM Dielectric	-0.02821183	Eh
Nuclear Repulsion	1766.17121528	Eh
Dispersion correction	-0.018245632	Eh

Report data

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