indaziflam_CONF111_octanol

Title:	indaziflam_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371608
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_CONF111_octanol
F	4.602797	0.303367	-2.213340
N	-0.207724	-0.423817	0.700985
N	1.713642	0.298632	-0.331897
N	1.725820	-1.542175	1.157565
N	3.727455	-0.848068	0.094750
N	3.707478	-2.601019	1.561499
C	-1.204038	1.876262	0.965180
C	-1.033270	0.602518	0.096863
C	-2.504073	1.641069	1.760743
C	-2.443810	0.095072	-0.045044
C	-3.275380	0.684903	0.896481
C	-1.310621	3.110919	0.080648
C	-2.919290	-0.855947	-0.932971
C	-4.615672	0.329822	0.940961
C	-4.263105	-1.222602	-0.899418
C	-5.095885	-0.616161	0.044052
C	1.109142	-0.555409	0.509302
C	-4.810274	-2.224470	-1.873600
C	3.005311	0.081745	-0.493689
C	3.030261	-1.643914	0.924952
C	3.719529	1.031629	-1.421271
C	4.482151	2.086703	-0.656315
H	-0.346749	1.994704	1.630500
H	-0.590947	0.851417	-0.868473
H	-3.042531	2.571399	1.955169
H	-2.301348	1.190021	2.737012
H	-2.149781	3.040721	-0.615639
H	-0.402771	3.251301	-0.509193
H	-1.456342	4.011297	0.679366
H	-0.631594	-1.052992	1.366243
H	-2.251332	-1.314141	-1.654853
H	-5.286527	0.777963	1.664597
H	-4.043134	-2.926985	-2.199468
H	-5.629735	-2.799610	-1.442286
H	-5.198416	-1.733879	-2.769263
H	2.985928	1.496351	-2.082879
H	5.222884	1.638664	0.006959
H	3.795658	2.677526	-0.049302
H	4.989300	2.767737	-1.340459
H	4.689982	-2.726763	1.390371
H	3.232724	-3.239056	2.176424
H	-6.143522	-0.893119	0.077751

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	1.392085
N2	H30	1.009007
N2	C17	1.337234
N2	C8	1.449087
N3	C19	1.319707
N3	C17	1.342543
N4	C20	1.328919
N4	C17	1.332007
N5	C20	1.344874
N5	C19	1.316170
N6	C20	1.334116
N6	H40	1.005192
N6	H41	1.005294
C7	C9	1.542183
C7	C12	1.522542
C7	C8	1.550987
C7	H23	1.091615
C8	C10	1.505743
C8	H24	1.090630
C9	H26	1.094369
C9	H25	1.092361
C9	C11	1.502038
C10	C13	1.385255
C10	C11	1.387760
C11	C14	1.387243
C12	H29	1.091045
C12	H27	1.092672
C12	H28	1.091701
C13	C15	1.393341
C13	H31	1.084999
C14	H32	1.083755
C14	C16	1.389221
C15	C16	1.396936
C15	C18	1.500721
C16	H42	1.084152
C18	H33	1.090056
C18	H35	1.092495
C18	H34	1.090107
C19	C21	1.507579
C21	C22	1.509944
C21	H36	1.091724
C22	H38	1.090325
C22	H37	1.090576
C22	H39	1.090440

Solvation input


CPCM Dielectric	-0.02764690Eh
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	-995.54226808	Eh
Nuclear Repulsion	1773.20519591	Eh
Electronic Energy	-2768.74746399	Eh
One Electron Energy	-4877.11280253	Eh
Two Electron Energy	2108.36533854	Eh
Potential Energy	-1986.76600793	Eh
Kinetic Energy	991.22373985	Eh
Virial Ratio	2.00435676
Dispersion correction	-0.018306647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.12669	17.01710	-1.10959
y	8.86637	-8.94360	-0.07724
z	2.12551	-0.87126	1.25425
μ [Debye]			4.26105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54226808	Eh
Final Single Point Energy	-995.56057473
CPCM Dielectric	-0.0276469	Eh
Nuclear Repulsion	1773.20519591	Eh
Dispersion correction	-0.018306647	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License