indaziflam_CONF57_octanol

Title:	indaziflam_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371586
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_CONF57_octanol
F	3.308124	2.320010	-1.023111
N	-0.141327	-0.550333	0.680449
N	1.833727	0.286068	-0.131152
N	1.774962	-1.682298	1.187300
N	3.831050	-0.878011	0.325690
N	3.737858	-2.770717	1.605040
C	-1.025992	1.805401	0.893764
C	-0.921394	0.501064	0.058686
C	-2.377828	1.708041	1.631533
C	-2.353335	0.059023	-0.083033
C	-3.174198	0.747631	0.796496
C	-0.972190	3.021788	-0.019624
C	-2.859988	-0.914263	-0.931929
C	-4.535164	0.470785	0.819037
C	-4.221785	-1.203842	-0.918260
C	-5.044243	-0.496479	-0.035976
C	1.188428	-0.651494	0.580799
C	-4.805253	-2.234852	-1.839917
C	3.135564	0.102717	-0.214974
C	3.092054	-1.755653	1.028787
C	3.920319	1.072301	-1.061477
C	3.995624	0.594377	-2.493409
H	-0.196067	1.862515	1.600200
H	-0.471719	0.711807	-0.913639
H	-2.861208	2.682638	1.733162
H	-2.255674	1.316828	2.646189
H	-1.778072	3.008980	-0.757799
H	-0.025232	3.062050	-0.561758
H	-1.064935	3.947311	0.550854
H	-0.610758	-1.233048	1.255966
H	-2.200922	-1.447988	-1.608501
H	-5.198893	0.997355	1.494888
H	-4.029728	-2.851865	-2.293362
H	-5.494423	-2.898456	-1.315731
H	-5.368382	-1.769950	-2.652196
H	4.923375	1.181498	-0.643301
H	3.000423	0.467146	-2.921462
H	4.511876	-0.364396	-2.542302
H	4.552836	1.302888	-3.107153
H	4.734953	-2.856984	1.511804
H	3.237141	-3.449004	2.152776
H	-6.107014	-0.711123	-0.018834

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	1.390335
N2	H30	1.008804
N2	C17	1.337315
N2	C8	1.449320
N3	C19	1.317355
N3	C17	1.342500
N4	C20	1.328623
N4	C17	1.332075
N5	C20	1.345628
N5	C19	1.318274
N6	C20	1.333973
N6	H40	1.005153
N6	H41	1.005388
C7	C9	1.543128
C7	C12	1.522094
C7	C8	1.552286
C7	H23	1.091370
C8	C10	1.505304
C8	H24	1.091804
C9	H26	1.094302
C9	H25	1.092623
C9	C11	1.501293
C10	C13	1.387302
C10	C11	1.386206
C11	C14	1.389021
C12	H29	1.091164
C12	H27	1.092937
C12	H28	1.091906
C13	C15	1.392312
C13	H31	1.084887
C14	H32	1.083784
C14	C16	1.387735
C15	C16	1.398293
C15	C18	1.500956
C16	H42	1.084365
C18	H33	1.089842
C18	H35	1.092266
C18	H34	1.090915
C19	C21	1.507482
C21	C22	1.511460
C21	H36	1.092207
C22	H39	1.090484
C22	H37	1.090799
C22	H38	1.090024

Solvation input


CPCM Dielectric	-0.02728669Eh
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	-995.54278962	Eh
Nuclear Repulsion	1786.39744436	Eh
Electronic Energy	-2781.94023399	Eh
One Electron Energy	-4903.93092999	Eh
Two Electron Energy	2121.99069600	Eh
Potential Energy	-1986.75275908	Eh
Kinetic Energy	991.20996945	Eh
Virial Ratio	2.00437124
Dispersion correction	-0.018533368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97653	14.73636	-0.24017
y	0.43881	-1.92875	-1.48994
z	-5.26388	5.69695	0.43307
μ [Debye]			3.99082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54278962	Eh
Final Single Point Energy	-995.56132299
CPCM Dielectric	-0.02728669	Eh
Nuclear Repulsion	1786.39744436	Eh
Dispersion correction	-0.018533368	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License