metolachlor_CONF118_water

Title:	metolachlor_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367350
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_CONF118_water
Cl	0.951515	2.251032	2.806890
O	-2.529457	-1.334029	-0.731822
O	-1.066240	2.370044	0.670989
N	-0.268154	0.630558	-0.536557
C	-1.395090	0.631104	-1.495040
C	0.693164	-0.419566	-0.673332
C	0.699546	-1.498952	0.219177
C	-2.675321	0.054246	-0.911140
C	1.600475	-0.348973	-1.739821
C	-1.667163	1.984238	-2.146434
C	-0.193130	-1.592797	1.431300
C	-0.173436	1.575438	0.422379
C	1.609957	-2.530375	-0.008574
C	2.493288	-1.396913	-1.926429
C	1.628641	0.829347	-2.665903
C	2.492481	-2.488832	-1.072379
C	0.589565	-1.626692	2.741903
C	1.166250	1.682121	1.134139
C	-3.606298	-1.902245	-0.025736
H	-1.077346	-0.044947	-2.290895
H	-2.927912	0.551470	0.033177
H	-3.497778	0.263005	-1.609732
H	-2.175247	1.812145	-3.095149
H	-0.744340	2.520315	-2.362745
H	-2.304669	2.629059	-1.545768
H	-0.905010	-0.770061	1.462905
H	-0.790516	-2.504667	1.357063
H	1.621839	-3.381272	0.662018
H	3.199095	-1.351514	-2.746599
H	1.591347	1.775679	-2.125479
H	2.537948	0.822007	-3.264955
H	0.786276	0.822039	-3.360572
H	3.187648	-3.302608	-1.232612
H	1.199188	-0.733253	2.874998
H	1.250962	-2.491019	2.796611
H	-0.095352	-1.684736	3.588074
H	1.735673	0.761123	1.170371
H	1.763986	2.422697	0.601608
H	-3.710254	-1.475804	0.978092
H	-3.420495	-2.971143	0.071912
H	-4.558684	-1.765405	-0.550557

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	1.779850
O2	C8	1.407387
O2	C19	1.407485
O3	C12	1.220780
N4	C5	1.479417
N4	C12	1.349566
N4	C6	1.430245
C5	C10	1.526208
C5	C8	1.520755
C5	H20	1.091509
C6	C9	1.401997
C6	C7	1.400602
C7	C13	1.394472
C7	C11	1.508284
C8	H22	1.099112
C8	H21	1.096708
C9	C15	1.498953
C9	C14	1.389286
C10	H24	1.088931
C10	H25	1.087662
C10	H23	1.089874
C11	H27	1.092652
C11	H26	1.088424
C11	C17	1.526906
C12	C18	1.520770
C13	C16	1.382843
C13	H28	1.083448
C14	H29	1.083007
C14	C16	1.386250
C15	H31	1.088924
C15	H30	1.090410
C15	H32	1.091878
C16	H33	1.082203
C17	H36	1.090177
C17	H35	1.089725
C17	H34	1.089765
C18	H37	1.083417
C18	H38	1.090564
C19	H40	1.089312
C19	H41	1.095993
C19	H39	1.095595

Solvation input


CPCM Dielectric	-0.03384401Eh
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	-1250.34605804	Eh
Nuclear Repulsion	1716.90804178	Eh
Electronic Energy	-2967.25409982	Eh
One Electron Energy	-5121.87531958	Eh
Two Electron Energy	2154.62121976	Eh
Potential Energy	-2496.37244948	Eh
Kinetic Energy	1246.02639145	Eh
Virial Ratio	2.00346675
Dispersion correction	-0.024578221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.50150	9.03796	0.53647
y	-11.44275	10.00857	-1.43418
z	-11.94453	10.31664	-1.62788
μ [Debye]			5.68061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34605804	Eh
Final Single Point Energy	-1250.37063626
CPCM Dielectric	-0.03384401	Eh
Nuclear Repulsion	1716.90804178	Eh
Dispersion correction	-0.024578221	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License