metolachlor_CONF92_water

Title:	metolachlor_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367309
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_CONF92_water
Cl	1.217025	3.116162	2.159208
O	-3.545293	-1.050254	-0.519051
O	-1.029266	2.232179	0.582239
N	-0.185278	0.324396	-0.286784
C	-1.439758	-0.061483	-0.959210
C	0.947819	-0.527010	-0.478687
C	1.107322	-1.647354	0.349059
C	-2.638741	-0.095956	-0.007930
C	1.861535	-0.244419	-1.501680
C	-1.721535	0.757747	-2.211023
C	0.168451	-1.972410	1.479412
C	-0.099117	1.455401	0.441866
C	2.184827	-2.495903	0.116627
C	2.928143	-1.118828	-1.696975
C	1.762808	0.961034	-2.390888
C	3.087029	-2.240446	-0.902956
C	-0.827178	-3.073481	1.123403
C	1.256143	1.693052	1.095597
C	-4.720762	-1.128387	0.252363
H	-1.268820	-1.094176	-1.268868
H	-2.322188	-0.376776	1.005143
H	-3.124984	0.883383	0.058186
H	-1.806430	1.821619	-1.994245
H	-2.662349	0.431666	-2.654975
H	-0.944065	0.617982	-2.960218
H	0.763415	-2.302385	2.333624
H	-0.368942	-1.082663	1.808004
H	2.320279	-3.361991	0.753431
H	3.642622	-0.907712	-2.483400
H	1.039387	1.697505	-2.051330
H	2.731378	1.456496	-2.461175
H	1.480520	0.671458	-3.404527
H	3.921826	-2.908698	-1.069557
H	-1.468764	-2.790467	0.289324
H	-1.470014	-3.298737	1.974890
H	-0.311573	-3.993667	0.845807
H	1.557494	0.835114	1.695226
H	2.026216	1.863730	0.343933
H	-4.510293	-1.407647	1.291197
H	-5.361433	-1.892971	-0.185705
H	-5.269606	-0.179822	0.261819

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	1.777088
O2	C19	1.408159
O2	C8	1.412008
O3	C12	1.219945
N4	C12	1.348157
N4	C6	1.430254
N4	C5	1.474713
C5	C8	1.530909
C5	C10	1.522357
C5	H20	1.091587
C6	C9	1.400446
C6	C7	1.402061
C7	C13	1.391070
C7	C11	1.504938
C8	H21	1.097899
C8	H22	1.095403
C9	C15	1.501184
C9	C14	1.392977
C10	H25	1.088709
C10	H23	1.089047
C10	H24	1.090208
C11	H26	1.092037
C11	C17	1.526557
C11	H27	1.090144
C12	C18	1.523342
C13	H28	1.083501
C13	C16	1.385199
C14	C16	1.383379
C14	H29	1.083289
C15	H31	1.090207
C15	H30	1.086751
C15	H32	1.091332
C16	H33	1.082221
C17	H36	1.090711
C17	H35	1.090417
C17	H34	1.089687
C18	H38	1.089561
C18	H37	1.089231
C19	H40	1.089473
C19	H39	1.096111
C19	H41	1.095945

Solvation input


CPCM Dielectric	-0.03294654Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.34766640	Eh
Nuclear Repulsion	1686.38319728	Eh
Electronic Energy	-2936.73086368	Eh
One Electron Energy	-5060.13899979	Eh
Two Electron Energy	2123.40813611	Eh
Potential Energy	-2496.37104620	Eh
Kinetic Energy	1246.02337980	Eh
Virial Ratio	2.00347047
Dispersion correction	-0.023697968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.55266	13.57480	1.02214
y	-18.63858	16.56741	-2.07117
z	-10.42556	9.76134	-0.66423
μ [Debye]			6.10863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3476664	Eh
Final Single Point Energy	-1250.37136437
CPCM Dielectric	-0.03294654	Eh
Nuclear Repulsion	1686.38319728	Eh
Dispersion correction	-0.023697968	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License