indaziflam_CONF17_octanol

Title:	indaziflam_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371601
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_CONF17_octanol
F	4.458112	0.354716	-2.395077
N	-0.191036	-0.395777	0.838340
N	1.646393	0.319007	-0.364849
N	1.754956	-1.535416	1.102537
N	3.676341	-0.850840	-0.101667
N	3.743411	-2.630158	1.333147
C	-1.399846	1.723405	1.407511
C	-1.095237	0.620488	0.366977
C	-2.817334	2.199676	1.053192
C	-2.464573	0.080354	0.035553
C	-3.444071	0.985479	0.431937
C	-0.362108	2.827214	1.460157
C	-2.798935	-1.113100	-0.577309
C	-4.778492	0.690203	0.216798
C	-4.143080	-1.424468	-0.799910
C	-5.116716	-0.513401	-0.395271
C	1.101192	-0.533684	0.515263
C	-4.522757	-2.721243	-1.454012
C	2.922797	0.093765	-0.622089
C	3.034797	-1.651972	0.766822
C	3.585844	1.058587	-1.572704
C	4.357142	2.122881	-0.825366
H	-1.449209	1.230816	2.385590
H	-0.649395	1.069365	-0.525165
H	-2.775664	3.019322	0.326792
H	-3.363583	2.574075	1.920706
H	-0.637135	3.589739	2.190915
H	-0.261096	3.319377	0.490361
H	0.620436	2.446804	1.743322
H	-0.535271	-1.038161	1.537060
H	-2.026475	-1.812326	-0.881159
H	-5.556499	1.378192	0.526317
H	-4.203915	-3.578484	-0.857944
H	-5.600760	-2.800019	-1.591788
H	-4.056157	-2.826238	-2.435148
H	2.822583	1.513543	-2.206544
H	3.686117	2.694823	-0.184343
H	4.826513	2.818378	-1.521955
H	5.132029	1.679606	-0.198214
H	4.707331	-2.766226	1.082856
H	3.302981	-3.271574	1.969778
H	-6.161921	-0.750611	-0.557273

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	1.390174
N2	H30	1.009636
N2	C17	1.339123
N2	C8	1.439638
N3	C19	1.321406
N3	C17	1.341239
N4	C17	1.332578
N4	C20	1.328263
N5	C19	1.315654
N5	C20	1.344494
N6	H40	1.005138
N6	H41	1.005332
N6	C20	1.334056
C7	C8	1.546584
C7	C9	1.536766
C7	H23	1.096230
C7	C12	1.515937
C8	H24	1.093702
C8	C10	1.508863
C9	H26	1.091395
C9	C11	1.501010
C9	H25	1.095999
C10	C13	1.382653
C10	C11	1.391326
C11	C14	1.383529
C12	H29	1.091003
C12	H28	1.092214
C12	H27	1.091371
C13	C15	1.397579
C13	H31	1.085328
C14	H32	1.083709
C14	C16	1.392008
C15	C16	1.393464
C15	C18	1.501209
C16	H42	1.083959
C18	H33	1.091705
C18	H34	1.089623
C18	H35	1.091498
C19	C21	1.508039
C21	C22	1.511997
C21	H36	1.091469
C22	H39	1.090991
C22	H38	1.090533
C22	H37	1.090093

Solvation input


CPCM Dielectric	-0.02796825Eh
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	-995.54470244	Eh
Nuclear Repulsion	1772.44325998	Eh
Electronic Energy	-2767.98796241	Eh
One Electron Energy	-4875.53058107	Eh
Two Electron Energy	2107.54261866	Eh
Potential Energy	-1986.75811845	Eh
Kinetic Energy	991.21341602	Eh
Virial Ratio	2.00436968
Dispersion correction	-0.018390862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.84320	14.89123	-0.95197
y	7.76670	-7.84605	-0.07935
z	5.41876	-4.07868	1.34008
μ [Debye]			4.18306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54470244	Eh
Final Single Point Energy	-995.5630933
CPCM Dielectric	-0.02796825	Eh
Nuclear Repulsion	1772.44325998	Eh
Dispersion correction	-0.018390862	Eh

Report data

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