metolachlor_CONF125_octanol

Title:	metolachlor_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367397
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_CONF125_octanol
Cl	1.674525	1.801598	2.428340
O	-3.406641	-0.625207	-1.660484
O	-0.694573	2.928570	0.402269
N	-0.372747	0.750111	-0.115109
C	-1.811124	0.598352	-0.424533
C	0.552517	-0.295899	-0.421907
C	0.771921	-1.338778	0.483690
C	-2.053545	-0.639429	-1.285065
C	1.204809	-0.247429	-1.662932
C	-2.669462	0.561029	0.836008
C	0.070206	-1.399193	1.816290
C	0.051244	1.968950	0.291620
C	1.653069	-2.352366	0.106663
C	2.076777	-1.275809	-1.996502
C	1.000961	0.902290	-2.604729
C	2.294514	-2.326235	-1.118877
C	0.916686	-1.944462	2.959112
C	1.514125	2.122383	0.670444
C	-3.770841	-1.764230	-2.398321
H	-2.099760	1.468522	-1.021196
H	-1.414792	-0.633646	-2.177998
H	-1.817075	-1.554760	-0.723063
H	-2.425515	1.372747	1.518745
H	-2.551668	-0.381779	1.370599
H	-3.722313	0.666905	0.576144
H	-0.283749	-0.406338	2.088809
H	-0.829130	-2.014749	1.710369
H	1.839400	-3.179374	0.779458
H	2.585022	-1.254404	-2.952794
H	1.484181	1.813583	-2.241942
H	1.434115	0.681374	-3.579414
H	-0.052150	1.141075	-2.757897
H	2.969824	-3.127300	-1.391712
H	0.361389	-1.878286	3.895352
H	1.837246	-1.372553	3.080383
H	1.186625	-2.991732	2.823296
H	2.201322	1.458422	0.155945
H	1.813707	3.152908	0.496669
H	-3.177750	-1.872143	-3.314691
H	-4.818813	-1.661576	-2.680338
H	-3.659884	-2.686536	-1.815181

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	1.794110
O2	C8	1.404283
O2	C19	1.405140
O3	C12	1.220392
N4	C12	1.353058
N4	C5	1.479088
N4	C6	1.429817
C5	H20	1.093853
C5	C10	1.525484
C5	C8	1.526887
C6	C9	1.402846
C6	C7	1.398514
C7	C11	1.507275
C7	C13	1.394967
C8	H22	1.099816
C8	H21	1.097893
C9	C15	1.500130
C9	C14	1.388943
C10	H24	1.090206
C10	H23	1.088359
C10	H25	1.089603
C11	C17	1.523118
C11	H27	1.094958
C11	H26	1.088720
C12	C18	1.518904
C13	H28	1.082273
C13	C16	1.383504
C14	H29	1.083174
C14	C16	1.386012
C15	H31	1.089237
C15	H30	1.093422
C15	H32	1.090652
C16	H33	1.082676
C17	H36	1.089994
C17	H34	1.090541
C17	H35	1.090512
C18	H38	1.087166
C18	H37	1.085262
C19	H41	1.096819
C19	H40	1.090099
C19	H39	1.096876

Solvation input


CPCM Dielectric	-0.02628127Eh
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	-1250.35410238	Eh
Nuclear Repulsion	1713.56394660	Eh
Electronic Energy	-2963.91804898	Eh
One Electron Energy	-5114.46500749	Eh
Two Electron Energy	2150.54695851	Eh
Potential Energy	-2496.36374373	Eh
Kinetic Energy	1246.00964135	Eh
Virial Ratio	2.00348670
Dispersion correction	-0.024373286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.95036	11.86190	0.91154
y	-15.40653	13.19130	-2.21523
z	-9.13303	7.67430	-1.45873
μ [Debye]			7.12886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35410238	Eh
Final Single Point Energy	-1250.37847567
CPCM Dielectric	-0.02628127	Eh
Nuclear Repulsion	1713.5639466	Eh
Dispersion correction	-0.024373286	Eh

Report data

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