diclocymet_CONF82_octanol

Title:	diclocymet_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400072
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_CONF82_octanol
Cl	2.143608	-1.059591	2.837000
Cl	4.597801	-1.283682	-1.912445
O	-1.990792	-0.862044	0.980601
N	-1.059777	1.184913	0.778769
N	-5.363640	0.482647	1.212249
C	-3.375101	0.149053	-1.648738
C	-3.222375	0.804692	-0.238639
C	-2.046013	0.280128	-2.389881
C	-3.780675	-1.321006	-1.570112
C	-4.452489	0.929671	-2.401636
C	-2.026916	0.282878	0.564630
C	0.139898	0.890159	1.534478
C	1.234242	0.301508	0.666310
C	-4.419962	0.613536	0.567992
C	0.631401	2.161257	2.216847
C	2.196179	-0.567062	1.174131
C	1.360011	0.669891	-0.669630
C	3.230710	-1.065030	0.395979
C	2.382883	0.196126	-1.472985
C	3.311887	-0.674403	-0.928831
H	-3.122577	1.884027	-0.392907
H	-1.256317	-0.319907	-1.933788
H	-2.159941	-0.070532	-3.417043
H	-1.705546	1.316968	-2.434271
H	-3.952999	-1.701098	-2.578258
H	-3.013541	-1.943839	-1.113510
H	-4.707408	-1.463132	-1.010746
H	-4.577327	0.522989	-3.406554
H	-4.188963	1.984908	-2.501541
H	-5.424638	0.872585	-1.906919
H	-0.134064	0.166396	2.302775
H	-1.166885	2.117726	0.408038
H	-0.127120	2.551972	2.895647
H	0.872998	2.932785	1.483395
H	1.531080	1.961880	2.797234
H	0.638475	1.349587	-1.104131
H	3.958242	-1.743549	0.820002
H	2.450663	0.506117	-2.506701

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	1.735074
Cl2	C20	1.729824
O3	C11	1.218681
N4	H32	1.009482
N4	C12	1.448170
N4	C11	1.339732
N5	C14	1.150099
C6	C9	1.527005
C6	C8	1.527399
C6	C7	1.562551
C6	C10	1.528720
C7	C11	1.531879
C7	H21	1.094862
C7	C14	1.456506
C8	H22	1.091642
C8	H23	1.091331
C8	H24	1.092211
C9	H26	1.088532
C9	H27	1.091753
C9	H25	1.091111
C10	H30	1.092281
C10	H29	1.092223
C10	H28	1.091254
C12	C15	1.524104
C12	C13	1.515854
C12	H31	1.090490
C13	C16	1.391984
C13	C17	1.391495
C15	H35	1.089047
C15	H33	1.090313
C15	H34	1.091594
C16	C18	1.386992
C17	H36	1.082309
C17	C19	1.384233
C18	C20	1.383583
C18	H37	1.081428
C19	H38	1.081322
C19	C20	1.384548

Solvation input


CPCM Dielectric	-0.03951250Eh
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	-1687.69861638	Eh
Nuclear Repulsion	1799.92437039	Eh
Electronic Energy	-3487.62298677	Eh
One Electron Energy	-5888.48822066	Eh
Two Electron Energy	2400.86523389	Eh
Potential Energy	-3370.55923606	Eh
Kinetic Energy	1682.86061968	Eh
Virial Ratio	2.00287486
Dispersion correction	-0.021438037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89369	34.33719	1.44351
y	14.23874	-11.45800	2.78073
z	-14.52818	12.62226	-1.90592
μ [Debye]			9.32141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69861638	Eh
Final Single Point Energy	-1687.72005441
CPCM Dielectric	-0.0395125	Eh
Nuclear Repulsion	1799.92437039	Eh
Dispersion correction	-0.021438037	Eh

Report data

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