diclocymet_CONF63_octanol

Title:	diclocymet_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400075
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF63_octanol
Cl	1.096382	1.903185	1.030019
Cl	4.782214	-0.196486	-2.206433
O	-1.723474	-1.894063	-0.226610
N	-1.024465	-0.391523	1.306118
N	-5.214010	-1.529143	0.739585
C	-3.265509	0.676174	-1.165317
C	-3.154306	-0.015800	0.230437
C	-1.968943	1.438322	-1.432598
C	-3.525554	-0.321570	-2.290684
C	-4.426064	1.667696	-1.093950
C	-1.892948	-0.864462	0.405470
C	0.207519	-1.080185	1.636469
C	1.325891	-0.793568	0.653860
C	-4.304346	-0.866133	0.506089
C	0.601156	-0.802142	3.080997
C	1.802898	0.476449	0.338640
C	1.956515	-1.870991	0.038335
C	2.861714	0.671444	-0.534940
C	3.017944	-1.712751	-0.836435
C	3.461745	-0.432380	-1.115858
H	-3.171973	0.776319	0.986190
H	-1.115779	0.772405	-1.572959
H	-2.070459	2.024532	-2.346991
H	-1.729955	2.131816	-0.624470
H	-4.443295	-0.890141	-2.129647
H	-3.644174	0.218508	-3.231581
H	-2.709148	-1.029618	-2.421583
H	-4.532525	2.190900	-2.045799
H	-4.265607	2.419460	-0.318464
H	-5.377645	1.172571	-0.889155
H	0.000809	-2.149079	1.563167
H	-1.246502	0.459227	1.799598
H	1.501518	-1.361176	3.332615
H	-0.192464	-1.129220	3.752855
H	0.795829	0.252010	3.272001
H	1.606285	-2.872662	0.255101
H	3.210748	1.670682	-0.756231
H	3.483020	-2.575799	-1.292449

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	1.735726
Cl2	C20	1.728768
O3	C11	1.219969
N4	C12	1.449542
N4	H32	1.008265
N4	C11	1.337573
N5	C14	1.149605
C6	C10	1.528102
C6	C8	1.527544
C6	C9	1.526292
C6	C7	1.561833
C7	C11	1.530323
C7	C14	1.456586
C7	H21	1.094955
C8	H22	1.091346
C8	H23	1.090900
C8	H24	1.091384
C9	H27	1.088570
C9	H26	1.091349
C9	H25	1.091538
C10	H29	1.091913
C10	H30	1.092061
C10	H28	1.091372
C12	C13	1.516056
C12	H31	1.091163
C12	C15	1.522800
C13	C16	1.392782
C13	C17	1.391904
C15	H33	1.089258
C15	H34	1.090049
C15	H35	1.088860
C16	C18	1.386455
C17	C19	1.384519
C17	H36	1.083048
C18	C20	1.384171
C18	H37	1.081328
C19	H38	1.081248
C19	C20	1.383614

Solvation input


CPCM Dielectric	-0.03455169Eh
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	-1687.69713026	Eh
Nuclear Repulsion	1827.51507008	Eh
Electronic Energy	-3515.21220034	Eh
One Electron Energy	-5943.80263797	Eh
Two Electron Energy	2428.59043763	Eh
Potential Energy	-3370.58293386	Eh
Kinetic Energy	1682.88580360	Eh
Virial Ratio	2.00285897
Dispersion correction	-0.021919351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.54056	31.05749	1.51693
y	1.46712	0.48161	1.94874
z	0.82562	0.24829	1.07391
μ [Debye]			6.84491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69713026	Eh
Final Single Point Energy	-1687.71904961
CPCM Dielectric	-0.03455169	Eh
Nuclear Repulsion	1827.51507008	Eh
Dispersion correction	-0.021919351	Eh

Report data

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