azafenidin_CONF9_octanol

Title:	azafenidin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365163
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_CONF9_octanol
Cl	0.169694	2.610624	-1.494088
Cl	-4.711298	0.973375	-0.003330
O	1.269259	-1.914649	-0.888186
O	-3.244284	-1.268474	1.260051
N	3.075502	-0.660738	-0.113677
N	1.132617	0.212021	0.068574
N	2.011166	1.137371	0.565178
C	5.442940	-1.077496	0.259486
C	5.621037	0.431720	0.144996
C	4.181466	-1.539665	-0.452258
C	4.477430	1.156420	0.851015
C	3.167656	0.584984	0.440373
C	1.757102	-0.920836	-0.376006
C	-0.250026	0.425899	0.053494
C	-1.078673	-0.488218	0.686946
C	-0.817803	1.502513	-0.623343
C	-2.455742	-0.349845	0.649210
C	-2.191004	1.682884	-0.626791
C	-3.002932	0.753181	-0.000018
C	-3.741478	-2.297047	0.404779
C	-2.671437	-3.116057	-0.152387
C	-1.769252	-3.753408	-0.623621
H	6.291390	-1.603143	-0.179799
H	5.401939	-1.364082	1.314429
H	5.658944	0.723133	-0.908892
H	6.568402	0.735938	0.591023
H	4.323639	-1.527175	-1.534841
H	3.918708	-2.557463	-0.164203
H	4.486761	2.227012	0.643514
H	4.587217	1.043815	1.933730
H	-0.647678	-1.319093	1.230122
H	-2.627789	2.530178	-1.137476
H	-4.405275	-2.903451	1.021008
H	-4.342099	-1.879702	-0.408728
H	-0.977536	-4.329675	-1.047061

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	1.720830
Cl2	C19	1.722501
O3	C13	1.219829
O4	C20	1.427114
O4	C17	1.356025
N5	C12	1.366487
N5	C10	1.452689
N5	C13	1.369177
N6	N7	1.369210
N6	C13	1.367844
N6	C14	1.399169
N7	C12	1.287702
C8	H23	1.090479
C8	H24	1.093946
C8	C10	1.520361
C8	C9	1.523995
C9	H26	1.090408
C9	H25	1.094092
C9	C11	1.526922
C10	H27	1.091950
C10	H28	1.089922
C11	H29	1.090555
C11	H30	1.094077
C11	C12	1.486834
C14	C15	1.386913
C14	C16	1.392687
C15	C17	1.384518
C15	H31	1.082197
C16	C18	1.385001
C17	C19	1.391970
C18	H32	1.081428
C18	C19	1.384348
C20	H33	1.089996
C20	H34	1.093945
C20	C21	1.458149
C21	C22	1.200923
C22	H35	1.066864

Solvation input


CPCM Dielectric	-0.03253007Eh
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	-1814.58187314	Eh
Nuclear Repulsion	2053.69864083	Eh
Electronic Energy	-3868.28051397	Eh
One Electron Energy	-6571.09449756	Eh
Two Electron Energy	2702.81398359	Eh
Potential Energy	-3624.09669757	Eh
Kinetic Energy	1809.51482443	Eh
Virial Ratio	2.00280023
Dispersion correction	-0.018122973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.50502	-30.11706	2.38796
y	-14.20066	14.05757	-0.14309
z	4.15935	-3.87950	0.27985
μ [Debye]			6.12206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1814.58187314	Eh
Final Single Point Energy	-1814.59999611
CPCM Dielectric	-0.03253007	Eh
Nuclear Repulsion	2053.69864083	Eh
Dispersion correction	-0.018122973	Eh

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