metolachlor_CONF73_octanol

Title:	metolachlor_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367368
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_CONF73_octanol
Cl	1.665483	1.757136	2.279587
O	-2.017936	-0.922278	-2.185845
O	-1.051965	2.787401	0.588373
N	-0.622991	0.630975	0.052609
C	-2.073576	0.365990	-0.064721
C	0.347340	-0.339569	-0.345178
C	0.727885	-1.357837	0.539032
C	-2.387056	-0.914053	-0.832359
C	0.898831	-0.240676	-1.629053
C	-2.769753	0.291477	1.292543
C	0.124092	-1.476001	1.914892
C	-0.250739	1.886442	0.392257
C	1.672575	-2.283750	0.102356
C	1.842480	-1.183558	-2.022343
C	0.558445	0.878402	-2.568576
C	2.224241	-2.200363	-1.165024
C	1.046484	-2.054838	2.978783
C	1.230321	2.163430	0.585153
C	-2.844263	-0.143389	-3.015704
H	-2.501643	1.210497	-0.611244
H	-1.894720	-1.770082	-0.363796
H	-3.468188	-1.083020	-0.729192
H	-3.847445	0.386227	1.153597
H	-2.460274	1.092122	1.960976
H	-2.585537	-0.658199	1.795129
H	-0.217676	-0.496487	2.245970
H	-0.776625	-2.095381	1.849101
H	1.987004	-3.084044	0.759358
H	2.280396	-1.115553	-3.011187
H	0.543030	0.523246	-3.599867
H	-0.403586	1.343559	-2.365509
H	1.316426	1.666405	-2.518455
H	2.957426	-2.930980	-1.482864
H	0.559425	-2.011791	3.953529
H	1.977403	-1.490807	3.049647
H	1.299131	-3.099475	2.796768
H	1.896794	1.602428	-0.061949
H	1.408349	3.226956	0.448212
H	-2.516954	-0.296211	-4.044366
H	-2.785999	0.929286	-2.802101
H	-3.896670	-0.444880	-2.942394

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	1.795981
O2	C8	1.402940
O2	C19	1.406467
O3	C12	1.221537
N4	C12	1.352823
N4	C5	1.479250
N4	C6	1.428892
C5	C10	1.527213
C5	H20	1.093216
C5	C8	1.525139
C6	C9	1.400806
C6	C7	1.401254
C7	C11	1.507156
C7	C13	1.392997
C8	H22	1.099109
C8	H21	1.093038
C9	C15	1.500301
C9	C14	1.390747
C10	H24	1.087939
C10	H23	1.090735
C10	H25	1.090143
C11	C17	1.522407
C11	H27	1.095103
C11	H26	1.088975
C12	C18	1.519036
C13	H28	1.082122
C13	C16	1.384753
C14	H29	1.083609
C14	C16	1.383701
C15	H30	1.090841
C15	H32	1.094530
C15	H31	1.087709
C16	H33	1.082767
C17	H36	1.090058
C17	H34	1.090509
C17	H35	1.090763
C18	H38	1.086984
C18	H37	1.085196
C19	H39	1.090244
C19	H41	1.097193
C19	H40	1.095287

Solvation input


CPCM Dielectric	-0.02628021Eh
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	-1250.35275455	Eh
Nuclear Repulsion	1744.44824709	Eh
Electronic Energy	-2994.80100163	Eh
One Electron Energy	-5176.73470775	Eh
Two Electron Energy	2181.93370612	Eh
Potential Energy	-2496.36975151	Eh
Kinetic Energy	1246.01699696	Eh
Virial Ratio	2.00347969
Dispersion correction	-0.025801618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.32809	12.16423	-0.16385
y	-11.27339	10.05071	-1.22267
z	-7.68813	6.57327	-1.11486
μ [Debye]			4.22634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35275455	Eh
Final Single Point Energy	-1250.37855617
CPCM Dielectric	-0.02628021	Eh
Nuclear Repulsion	1744.44824709	Eh
Dispersion correction	-0.025801618	Eh

Report data

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