azafenidin_CONF2_octanol

Title:	azafenidin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365170
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_CONF2_octanol
Cl	0.201761	2.769401	-1.299350
Cl	-4.746771	1.081453	-0.128626
O	1.187129	-1.884717	-1.026676
O	-3.440505	-1.239892	0.916103
N	3.003097	-0.701983	-0.170650
N	1.071429	0.191190	0.041329
N	1.960276	1.072801	0.594072
C	5.358656	-1.171187	0.196677
C	5.561538	0.338506	0.166575
C	4.101275	-1.570926	-0.556884
C	4.422315	1.039639	0.902142
C	3.108984	0.510503	0.449575
C	1.683360	-0.926769	-0.458269
C	-0.304520	0.443874	0.012488
C	-1.165935	-0.512175	0.536463
C	-0.823715	1.599994	-0.557721
C	-2.541511	-0.346346	0.474054
C	-2.194401	1.805602	-0.571531
C	-3.042485	0.837823	-0.070345
C	-3.005848	-2.548388	1.249583
C	-2.410063	-3.246402	0.115857
C	-1.899520	-3.789906	-0.824772
H	6.205466	-1.686774	-0.257108
H	5.296153	-1.512881	1.233607
H	5.613048	0.686160	-0.869016
H	6.509107	0.603876	0.635520
H	4.256932	-1.485834	-1.634318
H	3.823663	-2.602603	-0.342311
H	4.447658	2.119666	0.755805
H	4.520424	0.864303	1.977123
H	-0.732254	-1.387081	0.999952
H	-2.603480	2.708818	-1.002989
H	-2.304522	-2.532332	2.089985
H	-3.900065	-3.070825	1.590058
H	-1.456672	-4.272819	-1.667069

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	1.723116
Cl2	C19	1.722598
O3	C13	1.219424
O4	C20	1.418555
O4	C17	1.342394
N5	C12	1.366021
N5	C10	1.452664
N5	C13	1.369291
N6	N7	1.368507
N6	C13	1.368901
N6	C14	1.399256
N7	C12	1.287085
C8	H23	1.090338
C8	H24	1.093565
C8	C10	1.519425
C8	C9	1.523562
C9	H26	1.090054
C9	H25	1.093602
C9	C11	1.526589
C10	H28	1.089710
C10	H27	1.091940
C11	H29	1.090190
C11	H30	1.093596
C11	C12	1.486486
C14	C15	1.389466
C14	C16	1.389718
C15	C17	1.386940
C15	H31	1.080908
C16	C18	1.386090
C17	C19	1.396281
C18	H32	1.081342
C18	C19	1.380953
C20	H33	1.094711
C20	H34	1.090178
C20	C21	1.458601
C21	C22	1.200347
C22	H35	1.067138

Solvation input


CPCM Dielectric	-0.03551280Eh
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	-1814.58505722	Eh
Nuclear Repulsion	2052.27138783	Eh
Electronic Energy	-3866.85644505	Eh
One Electron Energy	-6568.35397709	Eh
Two Electron Energy	2701.49753204	Eh
Potential Energy	-3624.10671139	Eh
Kinetic Energy	1809.52165416	Eh
Virial Ratio	2.00279820
Dispersion correction	-0.017618846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.95494	-31.15560	2.79933
y	-15.84524	15.17144	-0.67380
z	6.04554	-4.91005	1.13549
μ [Debye]			7.86710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.58505722	Eh
Final Single Point Energy	-1814.60267607
CPCM Dielectric	-0.0355128	Eh
Nuclear Repulsion	2052.27138783	Eh
Dispersion correction	-0.017618846	Eh

Report data

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