indaziflam_CONF38_octanol

Title:	indaziflam_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371594
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_CONF38_octanol
F	3.213799	1.829594	-1.807450
N	0.019268	-0.009783	1.422727
N	1.613083	0.232491	-0.225112
N	1.872054	-1.322356	1.541215
N	3.542009	-1.118530	-0.127155
N	3.742914	-2.630568	1.575761
C	-1.599892	1.791569	1.934663
C	-0.919504	0.923751	0.855189
C	-2.963063	2.154685	1.325148
C	-2.090893	0.288011	0.143378
C	-3.256085	0.992822	0.419971
C	-0.770640	2.977132	2.385953
C	-2.102628	-0.817245	-0.688911
C	-4.456794	0.578520	-0.132731
C	-3.304537	-1.244193	-1.255126
C	-4.471299	-0.536868	-0.962644
C	1.196681	-0.370412	0.896577
C	-3.336485	-2.423647	-2.182111
C	2.785261	-0.184717	-0.665494
C	3.028871	-1.668507	0.990356
C	3.297009	0.444203	-1.937102
C	2.497703	0.010834	-3.141920
H	-1.789984	1.140427	2.796975
H	-0.370657	1.561942	0.157396
H	-2.886337	3.079942	0.742727
H	-3.729840	2.321009	2.083835
H	-0.568317	3.655786	1.554529
H	0.188844	2.660927	2.799173
H	-1.285514	3.547416	3.161095
H	-0.282650	-0.538561	2.228387
H	-1.187837	-1.361216	-0.899040
H	-5.379465	1.104866	0.082478
H	-4.300957	-2.931124	-2.156257
H	-3.162309	-2.116305	-3.216066
H	-2.567180	-3.154136	-1.930790
H	4.350223	0.185277	-2.060334
H	1.445602	0.277048	-3.036295
H	2.564575	-1.070087	-3.268161
H	2.888411	0.475041	-4.048058
H	4.640321	-2.892394	1.205437
H	3.425860	-3.051780	2.431916
H	-5.411417	-0.869475	-1.387957

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	1.393930
N2	H30	1.009876
N2	C17	1.339100
N2	C8	1.440444
N3	C19	1.319849
N3	C17	1.339802
N4	C17	1.333373
N4	C20	1.327212
N5	C19	1.316998
N5	C20	1.347077
N6	H40	1.005501
N6	H41	1.005457
N6	C20	1.333461
C7	H23	1.097134
C7	C12	1.515546
C7	C9	1.536749
C7	C8	1.543146
C8	C10	1.510957
C8	H24	1.093360
C9	H25	1.095993
C9	C11	1.501710
C9	H26	1.091429
C10	C13	1.383631
C10	C11	1.389581
C11	C14	1.385218
C12	H27	1.092141
C12	H29	1.091405
C12	H28	1.091488
C13	C15	1.395518
C13	H31	1.084851
C14	H32	1.083825
C14	C16	1.390344
C15	C16	1.395417
C15	C18	1.500478
C16	H42	1.084131
C18	H34	1.092639
C18	H35	1.090232
C18	H33	1.090141
C19	C21	1.508116
C21	H36	1.091553
C21	C22	1.509399
C22	H39	1.090517
C22	H37	1.090387
C22	H38	1.090321

Solvation input


CPCM Dielectric	-0.02839212Eh
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	-995.54436255	Eh
Nuclear Repulsion	1797.71814535	Eh
Electronic Energy	-2793.26250790	Eh
One Electron Energy	-4926.39845002	Eh
Two Electron Energy	2133.13594212	Eh
Potential Energy	-1986.76116111	Eh
Kinetic Energy	991.21679856	Eh
Virial Ratio	2.00436591
Dispersion correction	-0.018480080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.55944	15.14988	-0.40956
y	-0.05401	-1.26575	-1.31976
z	-0.73271	1.52011	0.78740
μ [Debye]			4.04258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54436255	Eh
Final Single Point Energy	-995.56284263
CPCM Dielectric	-0.02839212	Eh
Nuclear Repulsion	1797.71814535	Eh
Dispersion correction	-0.018480080	Eh

Report data

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