indaziflam_CONF44_octanol

Title:	indaziflam_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371591
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_CONF44_octanol
F	3.485400	-0.224052	-2.947682
N	-0.075821	-0.006296	1.347109
N	1.519484	0.354578	-0.278447
N	1.795895	-1.296564	1.396208
N	3.461554	-0.980301	-0.257702
N	3.685611	-2.575698	1.364823
C	-1.658735	1.815535	1.914177
C	-1.038557	0.924733	0.817497
C	-3.051840	2.171236	1.370611
C	-2.246807	0.277545	0.182513
C	-3.394821	0.991914	0.505464
C	-0.803078	3.006153	2.297510
C	-2.304357	-0.845137	-0.623140
C	-4.622244	0.571912	0.021332
C	-3.535310	-1.281950	-1.116085
C	-4.682339	-0.560864	-0.784072
C	1.108861	-0.319871	0.808109
C	-3.619193	-2.521114	-1.959122
C	2.693243	-0.027038	-0.744028
C	2.958729	-1.596019	0.825755
C	3.211378	0.714321	-1.951283
C	4.463843	1.496829	-1.644503
H	-1.803606	1.180845	2.797050
H	-0.524542	1.546564	0.080197
H	-3.005427	3.085440	0.768004
H	-3.777143	2.352889	2.165576
H	-0.648444	3.670734	1.444916
H	0.178358	2.693881	2.659242
H	-1.270917	3.589648	3.092219
H	-0.367269	-0.577588	2.127280
H	-1.402388	-1.394850	-0.870848
H	-5.530623	1.110637	0.264873
H	-3.604447	-3.421755	-1.340967
H	-4.536341	-2.547564	-2.547337
H	-2.777796	-2.594829	-2.648932
H	2.425500	1.372767	-2.325381
H	4.808332	2.034379	-2.528376
H	5.263705	0.843747	-1.295324
H	4.264015	2.234361	-0.866427
H	4.551805	-2.857289	0.939338
H	3.339785	-3.092140	2.155041
H	-5.643341	-0.893430	-1.159563

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	1.395866
N2	H30	1.009942
N2	C17	1.338776
N2	C8	1.440196
N3	C19	1.319131
N3	C17	1.343167
N4	C20	1.329388
N4	C17	1.331092
N5	C20	1.343808
N5	C19	1.317393
N6	H40	1.005297
N6	H41	1.005362
N6	C20	1.333688
C7	H23	1.096943
C7	C12	1.515475
C7	C9	1.537117
C7	C8	1.543002
C8	C10	1.510604
C8	H24	1.092930
C9	H25	1.095928
C9	C11	1.502303
C9	H26	1.091344
C10	C13	1.383041
C10	C11	1.390164
C11	C14	1.384685
C12	H27	1.092015
C12	H29	1.091285
C12	H28	1.091595
C13	C15	1.396082
C13	H31	1.084939
C14	H32	1.083831
C14	C16	1.391211
C15	C16	1.394946
C15	C18	1.501091
C16	H42	1.084029
C18	H35	1.090514
C18	H33	1.092468
C18	H34	1.089889
C19	C21	1.508490
C21	C22	1.508344
C21	H36	1.091377
C22	H38	1.090056
C22	H37	1.090350
C22	H39	1.090544

Solvation input


CPCM Dielectric	-0.02827485Eh
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	-995.54398558	Eh
Nuclear Repulsion	1781.25087237	Eh
Electronic Energy	-2776.79485794	Eh
One Electron Energy	-4893.28000800	Eh
Two Electron Energy	2116.48515006	Eh
Potential Energy	-1986.76427360	Eh
Kinetic Energy	991.22028802	Eh
Virial Ratio	2.00436199
Dispersion correction	-0.018161350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.79616	12.26078	-0.53538
y	8.06749	-7.99393	0.07356
z	5.71768	-4.14979	1.56789
μ [Debye]			4.21535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54398558	Eh
Final Single Point Energy	-995.56214693
CPCM Dielectric	-0.02827485	Eh
Nuclear Repulsion	1781.25087237	Eh
Dispersion correction	-0.018161350	Eh

Report data

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