diclocymet_CONF66_octanol

Title:	diclocymet_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400074
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_CONF66_octanol
Cl	1.089500	1.868215	1.102811
Cl	4.844277	-0.094680	-2.139381
O	-1.724498	-1.901217	-0.297526
N	-1.018603	-0.444460	1.277526
N	-5.226268	-1.547046	0.636451
C	-3.246329	0.728010	-1.144374
C	-3.148074	-0.031051	0.217392
C	-1.950653	1.506155	-1.362662
C	-3.490750	-0.214667	-2.319634
C	-4.412035	1.710824	-1.035510
C	-1.890304	-0.890769	0.365555
C	0.212338	-1.142115	1.593565
C	1.344995	-0.813503	0.640439
C	-4.306741	-0.885379	0.436357
C	0.587857	-0.919702	3.053164
C	1.816145	0.470153	0.374484
C	1.998663	-1.865288	0.004736
C	2.886919	0.702669	-0.475078
C	3.073566	-1.669626	-0.845733
C	3.508069	-0.376838	-1.078816
H	-3.171861	0.724053	1.009950
H	-2.047141	2.140206	-2.245653
H	-1.718029	2.155674	-0.516687
H	-1.095584	0.849211	-1.532976
H	-4.402541	-0.801706	-2.192560
H	-3.611345	0.370419	-3.233130
H	-2.664837	-0.905305	-2.482398
H	-4.500294	2.292672	-1.954637
H	-4.270351	2.412945	-0.210887
H	-5.365850	1.201283	-0.881708
H	0.008943	-2.207722	1.474753
H	-1.239552	0.392092	1.794795
H	-0.211554	-1.277386	3.703022
H	0.774100	0.127732	3.287248
H	1.489061	-1.482792	3.292615
H	1.655223	-2.876708	0.184276
H	3.230174	1.711742	-0.657862
H	3.556061	-2.513500	-1.319192

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	1.735814
Cl2	C20	1.729122
O3	C11	1.219907
N4	C12	1.449765
N4	H32	1.008070
N4	C11	1.338187
N5	C14	1.150379
C6	C10	1.528609
C6	C8	1.527068
C6	C9	1.526308
C6	C7	1.562125
C7	C11	1.530703
C7	C14	1.456136
C7	H21	1.094941
C8	H24	1.091662
C8	H22	1.091331
C8	H23	1.091633
C9	H27	1.088855
C9	H26	1.091487
C9	H25	1.091845
C10	H29	1.092269
C10	H30	1.092268
C10	H28	1.091390
C12	C13	1.516360
C12	H31	1.091331
C12	C15	1.523454
C13	C16	1.393014
C13	C17	1.391996
C15	H35	1.089301
C15	H33	1.090555
C15	H34	1.089312
C16	C18	1.386498
C17	C19	1.384557
C17	H36	1.083123
C18	C20	1.384075
C18	H37	1.081417
C19	H38	1.081244
C19	C20	1.383626

Solvation input


CPCM Dielectric	-0.03463122Eh
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	-1687.69699421	Eh
Nuclear Repulsion	1826.18737612	Eh
Electronic Energy	-3513.88437033	Eh
One Electron Energy	-5941.11290025	Eh
Two Electron Energy	2427.22852992	Eh
Potential Energy	-3370.56834430	Eh
Kinetic Energy	1682.87135009	Eh
Virial Ratio	2.00286751
Dispersion correction	-0.021900605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.57281	31.11470	1.54189
y	1.45103	0.45858	1.90962
z	0.71111	0.44665	1.15776
μ [Debye]			6.89782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69699421	Eh
Final Single Point Energy	-1687.71889481
CPCM Dielectric	-0.03463122	Eh
Nuclear Repulsion	1826.18737612	Eh
Dispersion correction	-0.021900605	Eh

Report data

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