metolachlor_CONF150_water

Title:	metolachlor_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367339
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_CONF150_water
Cl	1.721184	3.324682	1.781572
O	-3.288307	-1.212851	-1.571079
O	-0.866486	2.456931	0.898539
N	-0.373989	0.399927	0.099844
C	-1.796953	0.151759	-0.207825
C	0.646700	-0.518272	-0.301584
C	1.045810	-1.546086	0.562140
C	-1.941743	-0.984624	-1.226529
C	1.232556	-0.363609	-1.566168
C	-2.616379	-0.140586	1.043845
C	0.453297	-1.747598	1.930278
C	-0.044882	1.590775	0.648990
C	2.035024	-2.425485	0.131044
C	2.217689	-1.264588	-1.957791
C	0.848265	0.733741	-2.516110
C	2.616239	-2.290362	-1.118149
C	-0.397062	-3.012688	2.014225
C	1.435640	1.779346	0.950887
C	-3.830717	-0.241200	-2.439396
H	-2.175493	1.068317	-0.667949
H	-1.356622	-0.773871	-2.129657
H	-1.572245	-1.920782	-0.800580
H	-2.400995	-1.131566	1.442058
H	-3.680853	-0.099330	0.816090
H	-2.431905	0.587187	1.830779
H	1.267892	-1.822214	2.654844
H	-0.140347	-0.883732	2.227311
H	2.357545	-3.222571	0.790434
H	2.675487	-1.155546	-2.933672
H	1.711731	1.359726	-2.746404
H	0.499768	0.317493	-3.462375
H	0.063775	1.384713	-2.137747
H	3.384606	-2.983113	-1.436153
H	-0.840947	-3.113576	3.005018
H	0.199306	-3.906420	1.827325
H	-1.207899	-3.000440	1.285254
H	1.809510	0.981207	1.591100
H	2.027601	1.779176	0.036208
H	-3.196123	-0.086739	-3.319158
H	-3.982009	0.728608	-1.955474
H	-4.801398	-0.603957	-2.775901

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	1.777537
O2	C19	1.411485
O2	C8	1.408558
O3	C12	1.219645
N4	C12	1.352032
N4	C5	1.476846
N4	C6	1.430399
C5	H20	1.093200
C5	C10	1.524337
C5	C8	1.533000
C6	C9	1.402256
C6	C7	1.400610
C7	C11	1.504487
C7	C13	1.392024
C8	H21	1.096551
C8	H22	1.092865
C9	C15	1.501415
C9	C14	1.391265
C10	H25	1.087635
C10	H24	1.089348
C10	H23	1.089498
C11	H26	1.092762
C11	C17	1.526634
C11	H27	1.089452
C12	C18	1.522710
C13	C16	1.384396
C13	H28	1.083587
C14	C16	1.384216
C14	H29	1.083426
C15	H30	1.091085
C15	H32	1.087358
C15	H31	1.090931
C16	H33	1.082321
C17	H36	1.090415
C17	H34	1.090359
C17	H35	1.090570
C18	H37	1.089347
C18	H38	1.089521
C19	H40	1.094348
C19	H39	1.095696
C19	H41	1.089518

Solvation input


CPCM Dielectric	-0.03598493Eh
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	-1250.34534636	Eh
Nuclear Repulsion	1696.01927660	Eh
Electronic Energy	-2946.36462295	Eh
One Electron Energy	-5078.91032091	Eh
Two Electron Energy	2132.54569796	Eh
Potential Energy	-2496.36454560	Eh
Kinetic Energy	1246.01919924	Eh
Virial Ratio	2.00347197
Dispersion correction	-0.024281594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.45411	14.51329	1.05917
y	-20.14272	18.07851	-2.06421
z	-8.71378	7.28554	-1.42824
μ [Debye]			6.92503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34534636	Eh
Final Single Point Energy	-1250.36962795
CPCM Dielectric	-0.03598493	Eh
Nuclear Repulsion	1696.0192766	Eh
Dispersion correction	-0.024281594	Eh

Report data

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