metolachlor_CONF122_octanol

Title:	metolachlor_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367399
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_CONF122_octanol
Cl	1.956570	3.141873	1.680499
O	-1.988914	-0.731210	-2.290205
O	-0.719273	2.722705	0.705650
N	-0.599033	0.559737	0.055047
C	-2.053006	0.532095	-0.234472
C	0.257958	-0.520203	-0.322386
C	0.415002	-1.624890	0.517998
C	-2.478957	-0.721661	-0.978823
C	0.924260	-0.438133	-1.556766
C	-2.897670	0.615844	1.036566
C	-0.224830	-1.707709	1.879344
C	-0.074615	1.701444	0.562403
C	1.210855	-2.683192	0.076169
C	1.719879	-1.505546	-1.950601
C	0.806644	0.768412	-2.439708
C	1.850632	-2.629896	-1.147290
C	0.782515	-1.937309	3.002386
C	1.382838	1.602387	1.003921
C	-2.138867	-1.973119	-2.926387
H	-2.281250	1.396263	-0.865154
H	-2.161033	-1.617540	-0.427166
H	-3.578032	-0.737748	-0.980162
H	-2.898711	-0.329666	1.580375
H	-3.930518	0.842287	0.769245
H	-2.563636	1.395563	1.716235
H	-0.780953	-0.796374	2.090934
H	-0.958244	-2.519413	1.882651
H	1.328756	-3.559127	0.702733
H	2.236795	-1.459793	-2.901423
H	1.127844	1.687185	-1.944713
H	1.429684	0.653174	-3.326113
H	-0.217343	0.927383	-2.773980
H	2.462682	-3.460457	-1.475815
H	1.525112	-1.138559	3.038094
H	1.315758	-2.881966	2.893450
H	0.274942	-1.959472	3.967568
H	1.488365	0.838513	1.774872
H	2.048257	1.336153	0.185266
H	-1.697337	-1.896792	-3.920101
H	-3.192551	-2.257223	-3.040339
H	-1.629736	-2.779628	-2.384770

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	1.776779
O2	C8	1.399984
O2	C19	1.403407
O3	C12	1.216173
N4	C12	1.354961
N4	C5	1.482775
N4	C6	1.429391
C5	C8	1.519012
C5	H20	1.093911
C5	C10	1.528401
C6	C9	1.405129
C6	C7	1.396868
C7	C13	1.395922
C7	C11	1.506488
C8	H22	1.099194
C8	H21	1.099091
C9	C15	1.499724
C9	C14	1.388339
C10	H25	1.086964
C10	H24	1.090647
C10	H23	1.090742
C11	H26	1.088382
C11	H27	1.093970
C11	C17	1.526002
C12	C18	1.526080
C13	C16	1.381668
C13	H28	1.083395
C14	C16	1.388009
C14	H29	1.083216
C15	H30	1.091940
C15	H31	1.089574
C15	H32	1.088834
C16	H33	1.082758
C17	H34	1.091204
C17	H35	1.090226
C17	H36	1.090733
C18	H37	1.090415
C18	H38	1.088053
C19	H40	1.097247
C19	H39	1.090065
C19	H41	1.096823

Solvation input


CPCM Dielectric	-0.02726867Eh
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	-1250.35430834	Eh
Nuclear Repulsion	1720.73417377	Eh
Electronic Energy	-2971.08848211	Eh
One Electron Energy	-5128.91283002	Eh
Two Electron Energy	2157.82434791	Eh
Potential Energy	-2496.37197419	Eh
Kinetic Energy	1246.01766585	Eh
Virial Ratio	2.00348040
Dispersion correction	-0.024953123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.70961	12.43023	-0.27938
y	-21.79532	18.59862	-3.19671
z	-4.80707	4.24838	-0.55869
μ [Debye]			8.27905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35430834	Eh
Final Single Point Energy	-1250.37926147
CPCM Dielectric	-0.02726867	Eh
Nuclear Repulsion	1720.73417377	Eh
Dispersion correction	-0.024953123	Eh

Report data

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