metolachlor_CONF148_water

Title:	metolachlor_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367341
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_water
Cl	1.379778	3.018083	2.158368
O	-2.661295	-1.405673	-0.486083
O	-1.012354	2.318928	0.721641
N	-0.285983	0.496597	-0.408678
C	-1.431221	0.475824	-1.344118
C	0.714370	-0.517315	-0.540221
C	0.790880	-1.568217	0.383387
C	-2.723148	-0.017334	-0.709494
C	1.622015	-0.417024	-1.606613
C	-1.685612	1.801661	-2.060085
C	-0.127406	-1.699420	1.572510
C	-0.149732	1.484482	0.503695
C	1.797745	-2.519123	0.211176
C	2.599785	-1.393367	-1.746842
C	1.573757	0.729396	-2.569519
C	2.689280	-2.439997	-0.842175
C	-0.741656	-3.089048	1.716825
C	1.180023	1.501233	1.251528
C	-3.763161	-1.871677	0.256308
H	-1.146515	-0.251849	-2.106147
H	-2.924676	0.524630	0.222526
H	-3.550549	0.215602	-1.394330
H	-2.313877	2.480344	-1.488218
H	-2.200753	1.591693	-2.996926
H	-0.759837	2.318821	-2.304468
H	0.443478	-1.471878	2.478208
H	-0.921815	-0.956105	1.529863
H	1.887179	-3.332856	0.919865
H	3.307016	-1.321526	-2.563946
H	1.505434	1.689685	-2.056548
H	2.469569	0.745453	-3.188441
H	0.717774	0.662696	-3.243503
H	3.462645	-3.188667	-0.954550
H	-1.482826	-3.092930	2.516345
H	0.004980	-3.843907	1.964228
H	-1.238038	-3.404242	0.799389
H	1.234205	0.683428	1.969378
H	2.023699	1.405772	0.569819
H	-3.674230	-2.952632	0.355099
H	-4.713597	-1.649647	-0.242266
H	-3.797378	-1.432610	1.259476

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	1.778509
O2	C8	1.407559
O2	C19	1.407982
O3	C12	1.219802
N4	C12	1.351631
N4	C5	1.478868
N4	C6	1.430394
C5	C8	1.521522
C5	C10	1.528125
C5	H20	1.091446
C6	C9	1.403948
C6	C7	1.401178
C7	C11	1.508137
C7	C13	1.395584
C8	H22	1.099023
C8	H21	1.096813
C9	C15	1.497930
C9	C14	1.388864
C10	H25	1.088226
C10	H23	1.087364
C10	H24	1.089554
C11	H26	1.094519
C11	H27	1.088771
C11	C17	1.526170
C12	C18	1.525707
C13	C16	1.382260
C13	H28	1.082774
C14	C16	1.386314
C14	H29	1.083049
C15	H31	1.088945
C15	H30	1.090854
C15	H32	1.091517
C16	H33	1.082233
C17	H36	1.089693
C17	H34	1.090220
C17	H35	1.090177
C18	H37	1.089518
C18	H38	1.088866
C19	H39	1.089097
C19	H40	1.095994
C19	H41	1.095581

Solvation input


CPCM Dielectric	-0.03380633Eh
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	-1250.34686798	Eh
Nuclear Repulsion	1705.04980061	Eh
Electronic Energy	-2955.39666859	Eh
One Electron Energy	-5098.01696619	Eh
Two Electron Energy	2142.62029760	Eh
Potential Energy	-2496.35506273	Eh
Kinetic Energy	1246.00819475	Eh
Virial Ratio	2.00348206
Dispersion correction	-0.024134359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.02846	13.34650	0.31804
y	-17.66529	15.69566	-1.96963
z	-10.37282	9.24638	-1.12644
μ [Debye]			5.82369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34686798	Eh
Final Single Point Energy	-1250.37100234
CPCM Dielectric	-0.03380633	Eh
Nuclear Repulsion	1705.04980061	Eh
Dispersion correction	-0.024134359	Eh

Report data

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