azafenidin_CONF6_octanol

Title:	azafenidin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365164
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_CONF6_octanol
Cl	0.112620	3.038732	-0.913541
Cl	-4.635913	0.774375	0.105870
O	1.967357	1.892033	1.342963
O	-3.130755	-1.632923	0.435486
N	3.313883	0.326574	0.268038
N	1.226064	0.306679	-0.207504
N	1.790048	-0.729521	-0.905329
C	5.632864	-0.381387	0.473455
C	5.480033	-0.951630	-0.930546
C	4.630067	0.730106	0.732857
C	4.107112	-1.598279	-1.091774
C	3.042310	-0.682091	-0.608412
C	2.140934	0.970833	0.567655
C	-0.165329	0.445666	-0.157331
C	-0.934159	-0.676827	0.134158
C	-0.787355	1.661305	-0.404505
C	-2.316465	-0.598610	0.190353
C	-2.168106	1.763106	-0.302951
C	-2.921614	0.647511	-0.005112
C	-2.568620	-2.934973	0.487072
C	-3.665453	-3.883670	0.579198
C	-4.553499	-4.686461	0.659332
H	5.503705	-1.178588	1.210448
H	6.634059	0.025659	0.619112
H	6.252634	-1.696234	-1.121824
H	5.612626	-0.159347	-1.672146
H	4.569639	0.966435	1.794292
H	4.922158	1.640012	0.205340
H	4.066636	-2.518111	-0.501026
H	3.905799	-1.879248	-2.125591
H	-0.419778	-1.610308	0.317519
H	-2.656548	2.711344	-0.480978
H	-1.977031	-3.142299	-0.411485
H	-1.908802	-3.044598	1.354260
H	-5.343599	-5.402011	0.710876

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	1.722318
Cl2	C19	1.722566
O3	C13	1.216487
O4	C20	1.419152
O4	C17	1.339015
N5	C13	1.371368
N5	C10	1.453009
N5	C12	1.363569
N6	C13	1.370751
N6	N7	1.370674
N6	C14	1.399217
N7	C12	1.287855
C8	H24	1.090547
C8	C10	1.519312
C8	H23	1.093330
C8	C9	1.523074
C9	H25	1.089924
C9	C11	1.526126
C9	H26	1.093281
C10	H27	1.089104
C10	H28	1.091568
C11	H30	1.090068
C11	H29	1.093944
C11	C12	1.485545
C14	C15	1.391422
C14	C16	1.387728
C15	C17	1.385657
C15	H31	1.081479
C16	C18	1.388218
C17	C19	1.399010
C18	H32	1.081399
C18	C19	1.378780
C20	C21	1.453119
C20	H33	1.095612
C20	H34	1.095168
C21	C22	1.199800
C22	H35	1.067205

Solvation input


CPCM Dielectric	-0.03672276Eh
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	-1814.58516780	Eh
Nuclear Repulsion	2013.97122092	Eh
Electronic Energy	-3828.55638872	Eh
One Electron Energy	-6491.06932362	Eh
Two Electron Energy	2662.51293490	Eh
Potential Energy	-3624.10714282	Eh
Kinetic Energy	1809.52197502	Eh
Virial Ratio	2.00279808
Dispersion correction	-0.016426826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.48793	-30.70634	2.78159
y	-19.46694	17.03215	-2.43479
z	1.24339	-1.68678	-0.44339
μ [Debye]			9.46356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.5851678	Eh
Final Single Point Energy	-1814.60159462
CPCM Dielectric	-0.03672276	Eh
Nuclear Repulsion	2013.97122092	Eh
Dispersion correction	-0.016426826	Eh

Report data

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