indaziflam_CONF13_octanol

Title:	indaziflam_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371605
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_CONF13_octanol
F	3.256801	2.046995	-1.561183
N	-0.043645	-0.199767	1.219853
N	1.698022	0.265864	-0.217924
N	1.849051	-1.444989	1.410211
N	3.662288	-1.026254	-0.056686
N	3.766619	-2.679411	1.519225
C	-1.490101	1.759270	1.742216
C	-0.953456	0.775926	0.679541
C	-2.856589	2.197000	1.192033
C	-2.217094	0.188863	0.095712
C	-3.301303	1.005986	0.391879
C	-0.544922	2.898999	2.065357
C	-2.374787	-0.967921	-0.647692
C	-4.565536	0.657948	-0.054899
C	-3.641655	-1.327996	-1.108859
C	-4.725628	-0.505702	-0.798483
C	1.197659	-0.460966	0.789921
C	-3.831723	-2.559708	-1.944735
C	2.921471	-0.069480	-0.577361
C	3.069487	-1.694603	0.950824
C	3.524150	0.690812	-1.730739
C	2.953662	0.229985	-3.050724
H	-1.673576	1.176838	2.653448
H	-0.415656	1.328054	-0.095671
H	-2.743509	3.071632	0.541029
H	-3.556481	2.478658	1.980740
H	-0.972943	3.564494	2.817233
H	-0.329724	3.496982	1.177199
H	0.405132	2.535265	2.460633
H	-0.381652	-0.785282	1.969915
H	-1.523592	-1.602423	-0.870436
H	-5.426157	1.274774	0.176341
H	-3.075149	-3.314254	-1.728686
H	-4.810681	-3.011233	-1.782371
H	-3.759072	-2.327226	-3.009846
H	4.608118	0.561767	-1.714747
H	1.872403	0.365344	-3.082910
H	3.168601	-0.828014	-3.203092
H	3.402414	0.781782	-3.877291
H	4.712277	-2.862010	1.230218
H	3.393728	-3.177495	2.308992
H	-5.715843	-0.783795	-1.141224

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	1.392644
N2	C17	1.339366
N2	H30	1.009787
N2	C8	1.439330
N3	C19	1.318514
N3	C17	1.339551
N4	C20	1.327708
N4	C17	1.333181
N5	C19	1.317319
N5	C20	1.346544
N6	H40	1.005553
N6	H41	1.005419
N6	C20	1.333761
C7	H23	1.096920
C7	C12	1.515508
C7	C9	1.536749
C7	C8	1.544096
C8	H24	1.093173
C8	C10	1.510722
C9	H25	1.096164
C9	C11	1.502176
C9	H26	1.091439
C10	C13	1.384076
C10	C11	1.389573
C11	C14	1.385289
C12	H27	1.091514
C12	H28	1.092117
C12	H29	1.091397
C13	C15	1.395451
C13	H31	1.084777
C14	H32	1.083796
C14	C16	1.390190
C15	C16	1.395528
C15	C18	1.500643
C16	H42	1.084128
C18	H35	1.092606
C18	H33	1.090147
C18	H34	1.090227
C19	C21	1.507165
C21	H36	1.091739
C21	C22	1.510026
C22	H39	1.090445
C22	H37	1.090174
C22	H38	1.090310

Solvation input


CPCM Dielectric	-0.02802134Eh
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	-995.54471447	Eh
Nuclear Repulsion	1788.35477340	Eh
Electronic Energy	-2783.89948787	Eh
One Electron Energy	-4907.68837726	Eh
Two Electron Energy	2123.78888940	Eh
Potential Energy	-1986.76166839	Eh
Kinetic Energy	991.21695392	Eh
Virial Ratio	2.00436611
Dispersion correction	-0.018257234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97752	14.66595	-0.31157
y	-0.30726	-1.04130	-1.34856
z	-1.36558	2.02986	0.66428
μ [Debye]			3.90227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54471447	Eh
Final Single Point Energy	-995.56297171
CPCM Dielectric	-0.02802134	Eh
Nuclear Repulsion	1788.3547734	Eh
Dispersion correction	-0.018257234	Eh

Report data

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