indaziflam_CONF110_octanol

Title:	indaziflam_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371609
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_CONF110_octanol
F	2.867602	1.219349	-2.543983
N	-0.163296	-0.436462	0.886587
N	1.696348	0.350082	-0.228928
N	1.787226	-1.573474	1.146777
N	3.732573	-0.800529	0.037573
N	3.785746	-2.652028	1.377312
C	-1.376182	1.656011	1.547028
C	-1.051370	0.611008	0.454745
C	-2.774721	2.171370	1.170869
C	-2.415036	0.102570	0.059068
C	-3.396908	0.996510	0.472780
C	-0.327462	2.739365	1.701761
C	-2.740496	-1.055713	-0.622564
C	-4.727406	0.722958	0.206864
C	-4.079046	-1.343181	-0.899502
C	-5.057155	-0.445335	-0.473813
C	1.137841	-0.550555	0.589124
C	-4.447803	-2.585604	-1.656616
C	2.983611	0.158808	-0.460391
C	3.076317	-1.655858	0.845348
C	3.637542	1.168589	-1.378605
C	5.069705	0.879792	-1.739629
H	-1.468862	1.108498	2.492272
H	-0.582098	1.106975	-0.399356
H	-2.696635	3.022501	0.484645
H	-3.342483	2.515266	2.037226
H	-0.178260	3.280042	0.764692
H	0.636898	2.329677	2.005764
H	-0.623219	3.466618	2.460315
H	-0.520831	-1.104713	1.553643
H	-1.964452	-1.745893	-0.937191
H	-5.509696	1.399110	0.531418
H	-4.228396	-2.478937	-2.721363
H	-3.889664	-3.453415	-1.302955
H	-5.509852	-2.812398	-1.565555
H	3.561833	2.152218	-0.905365
H	5.186639	-0.097062	-2.207642
H	5.696863	0.905629	-0.849823
H	5.441008	1.642651	-2.424523
H	4.756473	-2.766652	1.142661
H	3.338258	-3.340925	1.956864
H	-6.099714	-0.665903	-0.672448

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	1.397673
N2	H30	1.009631
N2	C17	1.339574
N2	C8	1.439568
N3	C19	1.321820
N3	C17	1.338763
N4	C20	1.326425
N4	C17	1.333807
N5	C20	1.347130
N5	C19	1.315006
N6	H40	1.005242
N6	H41	1.005338
N6	C20	1.333653
C7	C8	1.546162
C7	C9	1.537206
C7	H23	1.096288
C7	C12	1.515722
C8	H24	1.093475
C8	C10	1.508196
C9	H26	1.091418
C9	C11	1.501579
C9	H25	1.096095
C10	C13	1.382811
C10	C11	1.390812
C11	C14	1.384112
C12	H28	1.090987
C12	H27	1.092104
C12	H29	1.091684
C13	C15	1.396799
C13	H31	1.085165
C14	H32	1.083741
C14	C16	1.391749
C15	C16	1.394287
C15	C18	1.500939
C16	H42	1.083990
C18	H33	1.092339
C18	H35	1.089805
C18	H34	1.090730
C19	C21	1.513407
C21	H36	1.094173
C21	C22	1.504936
C22	H39	1.090367
C22	H38	1.088921
C22	H37	1.089474

Solvation input


CPCM Dielectric	-0.02785003Eh
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	-995.54302786	Eh
Nuclear Repulsion	1776.34214483	Eh
Electronic Energy	-2771.88517270	Eh
One Electron Energy	-4883.71415462	Eh
Two Electron Energy	2111.82898192	Eh
Potential Energy	-1986.75781710	Eh
Kinetic Energy	991.21478923	Eh
Virial Ratio	2.00436660
Dispersion correction	-0.018198431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.11038	10.24134	0.13096
y	3.09210	-3.78849	-0.69639
z	3.96522	-2.52126	1.44395
μ [Debye]			4.08835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54302786	Eh
Final Single Point Energy	-995.5612263
CPCM Dielectric	-0.02785003	Eh
Nuclear Repulsion	1776.34214483	Eh
Dispersion correction	-0.018198431	Eh

Report data

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