diclocymet_CONF14_octanol

Title:	diclocymet_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400087
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_CONF14_octanol
Cl	1.020604	2.014030	0.788575
Cl	5.324744	-0.312814	-1.338646
O	-1.059083	-1.341410	-1.044473
N	-1.086991	-0.197180	0.891260
N	-2.615525	2.795202	0.147065
C	-4.104713	-0.265100	-0.642109
C	-2.699068	0.389419	-0.854809
C	-4.185546	-1.557583	-1.452575
C	-4.355568	-0.559940	0.834056
C	-5.166896	0.705441	-1.161633
C	-1.531789	-0.462959	-0.341867
C	0.021401	-0.916779	1.489049
C	1.329814	-0.700909	0.754134
C	-2.657842	1.736231	-0.300562
C	0.129025	-0.555953	2.965119
C	1.860608	0.542434	0.420346
C	2.085910	-1.818915	0.413882
C	3.082812	0.671983	-0.223641
C	3.312493	-1.724933	-0.219997
C	3.800302	-0.468837	-0.536503
H	-2.544942	0.497607	-1.933265
H	-5.192733	-1.970666	-1.376616
H	-3.980806	-1.381762	-2.510495
H	-3.495665	-2.322406	-1.097789
H	-4.245631	0.329740	1.458490
H	-5.375616	-0.923357	0.969686
H	-3.686469	-1.329794	1.221948
H	-6.147181	0.226711	-1.142706
H	-4.967017	1.007381	-2.191984
H	-5.237974	1.608875	-0.553487
H	-0.199511	-1.985662	1.426829
H	-1.517414	0.530804	1.441037
H	-0.802426	-0.790241	3.482538
H	0.348763	0.500190	3.119282
H	0.923316	-1.136872	3.431235
H	1.697960	-2.801596	0.653151
H	3.466104	1.651823	-0.473731
H	3.868514	-2.618193	-0.469495

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	1.734011
Cl2	C20	1.729653
O3	C11	1.220157
N4	C12	1.450416
N4	C11	1.337567
N4	H32	1.008702
N5	C14	1.150470
C6	C9	1.526081
C6	C8	1.527711
C6	C7	1.565080
C6	C10	1.529735
C7	H21	1.094772
C7	C14	1.456980
C7	C11	1.533688
C8	H23	1.091800
C8	H22	1.091253
C8	H24	1.089387
C9	H27	1.091251
C9	H26	1.091314
C9	H25	1.092490
C10	H28	1.091100
C10	H30	1.091369
C10	H29	1.092128
C12	C13	1.516128
C12	H31	1.093245
C12	C15	1.523339
C13	C16	1.392501
C13	C17	1.391902
C15	H34	1.089720
C15	H35	1.088866
C15	H33	1.090969
C16	C18	1.387546
C17	H36	1.083244
C17	C19	1.383886
C18	C20	1.383526
C18	H37	1.081455
C19	H38	1.081352
C19	C20	1.384164

Solvation input


CPCM Dielectric	-0.02984956Eh
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	-1687.69571833	Eh
Nuclear Repulsion	1832.05282895	Eh
Electronic Energy	-3519.74854727	Eh
One Electron Energy	-5953.66100247	Eh
Two Electron Energy	2433.91245520	Eh
Potential Energy	-3370.56593058	Eh
Kinetic Energy	1682.87021225	Eh
Virial Ratio	2.00286743
Dispersion correction	-0.021925352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.79023	42.68576	-1.10447
y	-12.71988	11.28029	-1.43959
z	5.95695	-4.75196	1.20500
μ [Debye]			5.53639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69571833	Eh
Final Single Point Energy	-1687.71764368
CPCM Dielectric	-0.02984956	Eh
Nuclear Repulsion	1832.05282895	Eh
Dispersion correction	-0.021925352	Eh

Report data

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