metolachlor_CONF148_octanol

Title:	metolachlor_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367390
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_CONF148_octanol
Cl	1.376683	3.013260	2.167237
O	-2.657760	-1.388297	-0.446786
O	-1.007810	2.321361	0.712268
N	-0.284862	0.493327	-0.408439
C	-1.432426	0.475344	-1.339689
C	0.716156	-0.519155	-0.542460
C	0.798283	-1.570100	0.381265
C	-2.725888	-0.008515	-0.699253
C	1.622813	-0.418864	-1.610349
C	-1.684461	1.801056	-2.057990
C	-0.121856	-1.704577	1.568433
C	-0.150458	1.484976	0.504072
C	1.808856	-2.517081	0.209531
C	2.603482	-1.392336	-1.750795
C	1.571038	0.724713	-2.577010
C	2.698652	-2.436936	-0.844862
C	-0.726958	-3.097372	1.717361
C	1.174738	1.496497	1.261674
C	-3.779841	-1.859378	0.254733
H	-1.156048	-0.259031	-2.099249
H	-2.934093	0.555970	0.218580
H	-3.550621	0.207958	-1.394292
H	-2.298640	2.487761	-1.479073
H	-2.211361	1.595405	-2.990442
H	-0.758210	2.312268	-2.314231
H	0.442858	-1.469129	2.476200
H	-0.922528	-0.969991	1.516560
H	1.902476	-3.330170	0.918698
H	3.310258	-1.319450	-2.568430
H	1.498584	1.687411	-2.068835
H	2.468047	0.744040	-3.194914
H	0.717296	0.652239	-3.253651
H	3.475794	-3.182354	-0.956448
H	-1.472820	-3.101687	2.513102
H	0.021843	-3.846439	1.975433
H	-1.215452	-3.421906	0.799028
H	1.220157	0.679743	1.981078
H	2.023341	1.395221	0.587159
H	-3.683781	-2.938983	0.366868
H	-4.715912	-1.654995	-0.280282
H	-3.861723	-1.414547	1.253973

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	1.778032
O2	C8	1.404343
O2	C19	1.404675
O3	C12	1.215705
N4	C12	1.354293
N4	C5	1.477990
N4	C6	1.430076
C5	C8	1.522275
C5	C10	1.528722
C5	H20	1.092073
C6	C9	1.404447
C6	C7	1.401606
C7	C11	1.508014
C7	C13	1.395537
C8	H22	1.100056
C8	H21	1.097456
C9	C15	1.498293
C9	C14	1.388915
C10	H25	1.088549
C10	H23	1.088083
C10	H24	1.090588
C11	H26	1.094705
C11	H27	1.087834
C11	C17	1.525846
C12	C18	1.526512
C13	C16	1.381993
C13	H28	1.082957
C14	C16	1.385987
C14	H29	1.083223
C15	H31	1.089405
C15	H30	1.090999
C15	H32	1.091774
C16	H33	1.082612
C17	H36	1.089626
C17	H34	1.090657
C17	H35	1.090140
C18	H37	1.089354
C18	H38	1.088740
C19	H39	1.089655
C19	H40	1.097380
C19	H41	1.096841

Solvation input


CPCM Dielectric	-0.02673435Eh
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	-1250.35588536	Eh
Nuclear Repulsion	1704.72610717	Eh
Electronic Energy	-2955.08199253	Eh
One Electron Energy	-5097.26237204	Eh
Two Electron Energy	2142.18037951	Eh
Potential Energy	-2496.36406388	Eh
Kinetic Energy	1246.00817852	Eh
Virial Ratio	2.00348931
Dispersion correction	-0.024084652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.07622	13.30811	0.23189
y	-17.67252	15.78256	-1.88996
z	-10.47021	9.37312	-1.09709
μ [Debye]			5.58579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35588536	Eh
Final Single Point Energy	-1250.37997001
CPCM Dielectric	-0.02673435	Eh
Nuclear Repulsion	1704.72610717	Eh
Dispersion correction	-0.024084652	Eh

Report data

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