metolachlor_CONF156_water

Title:	metolachlor_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367337
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_CONF156_water
Cl	1.102959	2.991966	2.006101
O	-2.711079	1.226572	-1.508443
O	-1.431589	1.824266	1.212664
N	-0.636200	0.022945	0.089423
C	-1.983441	-0.562397	-0.064147
C	0.496517	-0.715257	-0.374449
C	1.117332	-1.614749	0.506533
C	-2.624334	-0.171098	-1.387151
C	0.958198	-0.550107	-1.685981
C	-1.999675	-2.079658	0.048263
C	0.758385	-1.722007	1.967159
C	-0.500628	1.215170	0.711323
C	2.153931	-2.406287	0.024288
C	2.006747	-1.357252	-2.124035
C	0.412123	0.478400	-2.634100
C	2.587452	-2.292468	-1.286516
C	1.846164	-1.154334	2.876664
C	0.900641	1.806016	0.695347
C	-3.205417	1.619723	-2.767365
H	-2.590704	-0.164727	0.749198
H	-2.051577	-0.602751	-2.219389
H	-3.624871	-0.623727	-1.426209
H	-3.035761	-2.415383	-0.000074
H	-1.596424	-2.427489	0.996167
H	-1.457876	-2.568694	-0.761245
H	-0.180579	-1.215643	2.184980
H	0.603316	-2.774659	2.215528
H	2.629114	-3.118031	0.689014
H	2.370424	-1.241794	-3.138112
H	-0.145885	0.011128	-3.446728
H	-0.243312	1.199888	-2.155579
H	1.232122	1.031881	-3.092215
H	3.391325	-2.920025	-1.648996
H	1.574071	-1.291944	3.923564
H	1.990888	-0.085890	2.713907
H	2.804296	-1.649175	2.716624
H	1.688499	1.067009	0.796569
H	1.049795	2.323677	-0.253530
H	-2.569404	1.264396	-3.586584
H	-3.228204	2.708457	-2.796257
H	-4.221436	1.247688	-2.942986

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	1.779181
O2	C19	1.408482
O2	C8	1.405602
O3	C12	1.220258
N4	C12	1.351495
N4	C5	1.476911
N4	C6	1.429394
C5	C8	1.521249
C5	H20	1.090156
C5	C10	1.521506
C6	C9	1.400193
C6	C7	1.403790
C7	C13	1.390550
C7	C11	1.507904
C8	H21	1.098633
C8	H22	1.098851
C9	C15	1.501650
C9	C14	1.393854
C10	H23	1.090194
C10	H24	1.087253
C10	H25	1.089957
C11	H27	1.092616
C11	C17	1.527323
C11	H26	1.088808
C12	C18	1.520825
C13	H28	1.083623
C13	C16	1.385317
C14	H29	1.083487
C14	C16	1.383216
C15	H32	1.090233
C15	H30	1.090908
C15	H31	1.085874
C16	H33	1.082327
C17	H35	1.090416
C17	H34	1.090399
C17	H36	1.090182
C18	H37	1.084941
C18	H38	1.091140
C19	H39	1.096307
C19	H40	1.089356
C19	H41	1.096151

Solvation input


CPCM Dielectric	-0.04107620Eh
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	-1250.34725761	Eh
Nuclear Repulsion	1714.29075300	Eh
Electronic Energy	-2964.63801061	Eh
One Electron Energy	-5116.48781387	Eh
Two Electron Energy	2151.84980326	Eh
Potential Energy	-2496.37829154	Eh
Kinetic Energy	1246.03103393	Eh
Virial Ratio	2.00346398
Dispersion correction	-0.024502985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.35918	7.12912	0.76994
y	-17.41317	14.75275	-2.66043
z	-11.92355	9.70093	-2.22262
μ [Debye]			9.02633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34725761	Eh
Final Single Point Energy	-1250.37176059
CPCM Dielectric	-0.0410762	Eh
Nuclear Repulsion	1714.290753	Eh
Dispersion correction	-0.024502985	Eh

Report data

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