azafenidin_CONF19_octanol

Title:	azafenidin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365171
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
azafenidin_CONF19_octanol
Cl	0.074923	2.971040	0.259347
Cl	-4.735900	0.729256	-0.489758
O	1.846448	1.380431	-1.939537
O	-3.203130	-1.803936	-0.595278
N	3.208404	0.125897	-0.522891
N	1.115771	0.168584	-0.083411
N	1.683332	-0.662403	0.846025
C	5.543483	-0.559990	-0.529916
C	5.376337	-0.789099	0.967302
C	4.523783	0.436052	-1.056286
C	4.013614	-1.412858	1.257115
C	2.939612	-0.657667	0.561515
C	2.028979	0.660745	-0.974984
C	-0.273717	0.318517	-0.156031
C	-1.070168	-0.804928	-0.322777
C	-0.874013	1.569275	-0.048201
C	-2.447613	-0.695422	-0.401686
C	-2.249472	1.699326	-0.153989
C	-3.027964	0.569346	-0.329776
C	-3.786876	-2.369389	0.576758
C	-2.783688	-2.828267	1.529316
C	-1.945073	-3.180828	2.312652
H	6.539120	-0.176328	-0.754647
H	5.441009	-1.511052	-1.059881
H	5.479949	0.157524	1.504749
H	6.159962	-1.450326	1.337504
H	4.791618	1.451791	-0.757530
H	4.475989	0.412106	-2.144557
H	3.800205	-1.451203	2.325458
H	4.002290	-2.445253	0.895393
H	-0.607430	-1.779711	-0.408887
H	-2.712028	2.674329	-0.084879
H	-4.461720	-1.661628	1.067397
H	-4.392050	-3.208190	0.231324
H	-1.203331	-3.495719	3.012295

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.720468
Cl2	C19	1.722850
O3	C13	1.217221
O4	C20	1.426242
O4	C17	1.355392
N5	C13	1.371676
N5	C10	1.452903
N5	C12	1.364609
N6	C13	1.367872
N6	N7	1.369860
N6	C14	1.399439
N7	C12	1.288102
C8	H23	1.090410
C8	C10	1.519524
C8	C9	1.523841
C8	H24	1.093564
C9	C11	1.526460
C9	H26	1.090110
C9	H25	1.093471
C10	H27	1.092116
C10	H28	1.089583
C11	H29	1.090124
C11	H30	1.093988
C11	C12	1.485817
C14	C15	1.387180
C14	C16	1.391538
C15	C17	1.384042
C15	H31	1.082471
C16	C18	1.385638
C17	C19	1.393419
C18	H32	1.081372
C18	C19	1.383404
C20	H33	1.094105
C20	H34	1.090480
C20	C21	1.457505
C21	C22	1.200496
C22	H35	1.067163

Solvation input


CPCM Dielectric	-0.03370324Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1814.58180093	Eh
Nuclear Repulsion	2046.55413236	Eh
Electronic Energy	-3861.13593329	Eh
One Electron Energy	-6556.66186055	Eh
Two Electron Energy	2695.52592727	Eh
Potential Energy	-3624.10782301	Eh
Kinetic Energy	1809.52602208	Eh
Virial Ratio	2.00279398
Dispersion correction	-0.017616213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.99570	-29.97209	2.02361
y	-16.97057	15.41790	-1.55267
z	5.15582	-3.72737	1.42845
μ [Debye]			7.43069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.58180093	Eh
Final Single Point Energy	-1814.59941714
CPCM Dielectric	-0.03370324	Eh
Nuclear Repulsion	2046.55413236	Eh
Dispersion correction	-0.017616213	Eh

Report data

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