indaziflam_CONF43_octanol

Title:	indaziflam_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371592
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_CONF43_octanol
F	3.634355	-0.184027	-2.901388
N	-0.085662	-0.032191	1.297734
N	1.541771	0.363917	-0.292549
N	1.793187	-1.306662	1.366812
N	3.487813	-0.965447	-0.251394
N	3.687032	-2.579975	1.354538
C	-1.647956	1.808110	1.872977
C	-1.049320	0.901878	0.776492
C	-3.038064	2.181547	1.335077
C	-2.274030	0.258004	0.168097
C	-3.408140	0.994847	0.491600
C	-0.773541	2.987525	2.247793
C	-2.359297	-0.879583	-0.613906
C	-4.647561	0.585216	0.030567
C	-3.603230	-1.306304	-1.083638
C	-4.735039	-0.562187	-0.751550
C	1.112198	-0.326317	0.776423
C	-3.717099	-2.558249	-1.904339
C	2.725500	-0.009690	-0.741015
C	2.967025	-1.595637	0.814735
C	3.269317	0.746113	-1.927680
C	4.475453	1.578867	-1.566733
H	-1.797541	1.179015	2.759152
H	-0.542702	1.512670	0.024723
H	-2.978556	3.084937	0.717476
H	-3.754493	2.389179	2.131762
H	-1.230447	3.579771	3.042424
H	-0.613229	3.647430	1.392642
H	0.204636	2.662742	2.607113
H	-0.376219	-0.609743	2.073548
H	-1.469760	-1.449378	-0.861008
H	-5.544371	1.141560	0.277380
H	-3.702134	-3.449241	-1.272425
H	-4.645129	-2.582196	-2.475463
H	-2.889748	-2.653294	-2.608483
H	2.477398	1.371385	-2.344142
H	4.831855	2.135183	-2.434218
H	5.286885	0.954148	-1.192288
H	4.218025	2.301858	-0.792198
H	4.565121	-2.848124	0.945200
H	3.330519	-3.100729	2.136987
H	-5.705383	-0.888035	-1.108521

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	1.395178
N2	H30	1.009890
N2	C17	1.339083
N2	C8	1.439727
N3	C19	1.319818
N3	C17	1.343003
N4	C17	1.331684
N4	C20	1.328981
N5	C19	1.316936
N5	C20	1.343499
N6	H41	1.005243
N6	H40	1.005237
N6	C20	1.333686
C7	H23	1.097015
C7	C12	1.515292
C7	C9	1.536617
C7	C8	1.543341
C8	C10	1.511500
C8	H24	1.093108
C9	H25	1.095941
C9	C11	1.502221
C9	H26	1.091370
C10	C13	1.383077
C10	C11	1.390610
C11	C14	1.384382
C12	H28	1.091997
C12	H27	1.091310
C12	H29	1.091524
C13	C15	1.396463
C13	H31	1.084897
C14	H32	1.083837
C14	C16	1.391364
C15	C16	1.394627
C15	C18	1.501294
C16	H42	1.084054
C18	H35	1.090579
C18	H33	1.092431
C18	H34	1.089952
C19	C21	1.508360
C21	C22	1.509479
C21	H36	1.091577
C22	H38	1.090369
C22	H37	1.090431
C22	H39	1.090362

Solvation input


CPCM Dielectric	-0.02829849Eh
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	-995.54416143	Eh
Nuclear Repulsion	1778.65869541	Eh
Electronic Energy	-2774.20285684	Eh
One Electron Energy	-4888.07735881	Eh
Two Electron Energy	2113.87450197	Eh
Potential Energy	-1986.75749278	Eh
Kinetic Energy	991.21333135	Eh
Virial Ratio	2.00436922
Dispersion correction	-0.018119131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.24392	12.64703	-0.59689
y	8.04609	-7.97662	0.06947
z	5.79538	-4.24560	1.54978
μ [Debye]			4.22500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54416143	Eh
Final Single Point Energy	-995.56228056
CPCM Dielectric	-0.02829849	Eh
Nuclear Repulsion	1778.65869541	Eh
Dispersion correction	-0.018119131	Eh

Report data

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