metolachlor_CONF94_octanol

Title:	metolachlor_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367357
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF94_octanol
Cl	1.567697	1.727614	2.450679
O	-3.374371	-1.070677	-1.616843
O	-0.941801	2.786775	0.498939
N	-0.456751	0.649430	-0.061399
C	-1.880112	0.394686	-0.370984
C	0.548688	-0.312131	-0.390870
C	0.854712	-1.351248	0.494426
C	-2.031781	-0.833474	-1.277473
C	1.196625	-0.183298	-1.627944
C	-2.731866	0.247941	0.884327
C	0.146382	-1.506225	1.815718
C	-0.124118	1.890956	0.362521
C	1.828319	-2.270956	0.105474
C	2.161917	-1.120262	-1.974279
C	0.897302	0.959718	-2.552812
C	2.473565	-2.160249	-1.113530
C	1.011177	-2.050954	2.945311
C	1.327860	2.153406	0.724937
C	-3.901629	-0.173524	-2.565539
H	-2.232128	1.269943	-0.923890
H	-1.426850	-0.722056	-2.186490
H	-1.686603	-1.731975	-0.759469
H	-3.789756	0.305412	0.627482
H	-2.535781	1.040459	1.604278
H	-2.563463	-0.709352	1.378387
H	-0.268190	-0.547575	2.123513
H	-0.714850	-2.167624	1.674358
H	2.086733	-3.090728	0.763044
H	2.671274	-1.033309	-2.926312
H	-0.170058	1.157361	-2.654708
H	1.361094	1.887773	-2.206694
H	1.292240	0.760988	-3.548505
H	3.224916	-2.887677	-1.393720
H	1.914191	-1.454524	3.080212
H	1.313245	-3.085979	2.784627
H	0.455351	-2.024828	3.883132
H	2.058144	1.594652	0.148240
H	1.526283	3.216988	0.620526
H	-3.259999	-0.091696	-3.451185
H	-4.057096	0.834624	-2.166912
H	-4.870770	-0.559792	-2.881987

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	C18	1.793601
O2	C8	1.404986
O2	C19	1.408158
O3	C12	1.220536
N4	C12	1.353418
N4	C5	1.478747
N4	C6	1.429706
C5	C10	1.524082
C5	H20	1.093478
C5	C8	1.533983
C6	C9	1.402417
C6	C7	1.398987
C7	C11	1.507170
C7	C13	1.394653
C8	H22	1.093060
C8	H21	1.097573
C9	C15	1.500487
C9	C14	1.389114
C10	H24	1.088514
C10	H23	1.090139
C10	H25	1.090351
C11	C17	1.523345
C11	H27	1.095058
C11	H26	1.088861
C12	C18	1.519364
C13	H28	1.082221
C13	C16	1.383680
C14	H29	1.083223
C14	C16	1.385491
C15	H32	1.089438
C15	H31	1.093703
C15	H30	1.090277
C16	H33	1.082676
C17	H35	1.090111
C17	H36	1.090474
C17	H34	1.090578
C18	H38	1.086959
C18	H37	1.085403
C19	H41	1.090219
C19	H39	1.096701
C19	H40	1.095188

Solvation input


CPCM Dielectric	-0.02655482Eh
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	-1250.35243838	Eh
Nuclear Repulsion	1719.33831881	Eh
Electronic Energy	-2969.69075719	Eh
One Electron Energy	-5125.89331274	Eh
Two Electron Energy	2156.20255555	Eh
Potential Energy	-2496.36289537	Eh
Kinetic Energy	1246.01045699	Eh
Virial Ratio	2.00348471
Dispersion correction	-0.024931710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68072	11.63215	0.95142
y	-10.77468	9.72243	-1.05225
z	-9.80800	8.20786	-1.60014
μ [Debye]			5.43545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35243838	Eh
Final Single Point Energy	-1250.37737009
CPCM Dielectric	-0.02655482	Eh
Nuclear Repulsion	1719.33831881	Eh
Dispersion correction	-0.024931710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License