metolachlor_CONF152_water

Title:	metolachlor_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367338
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_CONF152_water
Cl	1.312786	2.902672	2.238929
O	-3.841428	0.263516	-1.301357
O	-1.202975	1.851883	1.257204
N	-0.419894	0.142835	0.002970
C	-1.793446	-0.339742	-0.251403
C	0.706497	-0.618753	-0.435079
C	1.217074	-1.611081	0.410939
C	-2.456547	0.522856	-1.325691
C	1.268565	-0.369608	-1.692012
C	-1.836591	-1.808172	-0.634127
C	0.678576	-1.870430	1.794332
C	-0.264369	1.257072	0.751355
C	2.295471	-2.369501	-0.034777
C	2.352306	-1.145121	-2.095516
C	0.745015	0.689314	-2.615986
C	2.858327	-2.143069	-1.279279
C	1.594843	-1.337499	2.892636
C	1.157649	1.785076	0.867873
C	-4.525190	0.912740	-2.347519
H	-2.351623	-0.213443	0.679563
H	-2.264666	1.588755	-1.150365
H	-2.036404	0.276437	-2.309666
H	-1.308744	-2.010544	-1.566700
H	-2.876092	-2.102372	-0.773660
H	-1.427024	-2.451765	0.142553
H	-0.315808	-1.443580	1.921929
H	0.565769	-2.949331	1.923062
H	2.695589	-3.147029	0.605315
H	2.801944	-0.959896	-3.063413
H	1.543395	1.062117	-3.256380
H	-0.029559	0.288514	-3.272469
H	0.313939	1.540061	-2.091228
H	3.696434	-2.741579	-1.612124
H	1.206251	-1.607905	3.875048
H	1.675648	-0.250584	2.863090
H	2.600967	-1.749828	2.809771
H	1.901412	1.003752	0.989893
H	1.399997	2.331709	-0.045779
H	-5.582936	0.664264	-2.264279
H	-4.169913	0.588551	-3.332302
H	-4.421977	2.002561	-2.293062

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	1.775636
O2	C8	1.409165
O2	C19	1.408360
O3	C12	1.220928
N4	C5	1.477915
N4	C12	1.351219
N4	C6	1.428517
C5	H20	1.092799
C5	C10	1.518099
C5	C8	1.529010
C6	C9	1.399241
C6	C7	1.400411
C7	C13	1.391691
C7	C11	1.506990
C8	H21	1.097132
C8	H22	1.097930
C9	C15	1.499716
C9	C14	1.392383
C10	H23	1.090536
C10	H24	1.089305
C10	H25	1.088664
C11	H27	1.092394
C11	C17	1.526379
C11	H26	1.089624
C12	C18	1.521348
C13	H28	1.083680
C13	C16	1.384508
C14	H29	1.083193
C14	C16	1.384991
C15	H30	1.089265
C15	H31	1.091593
C15	H32	1.088562
C16	H33	1.082323
C17	H36	1.090489
C17	H34	1.090530
C17	H35	1.090315
C18	H38	1.091925
C18	H37	1.085606
C19	H41	1.096051
C19	H39	1.089723
C19	H40	1.095955

Solvation input


CPCM Dielectric	-0.03679036Eh
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	-1250.34804831	Eh
Nuclear Repulsion	1688.94173176	Eh
Electronic Energy	-2939.28978008	Eh
One Electron Energy	-5065.14273958	Eh
Two Electron Energy	2125.85295951	Eh
Potential Energy	-2496.37382394	Eh
Kinetic Energy	1246.02577563	Eh
Virial Ratio	2.00346885
Dispersion correction	-0.023774666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93281	9.24471	1.31190
y	-15.34504	13.64367	-1.70137
z	-13.22013	10.90580	-2.31433
μ [Debye]			8.02655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34804831	Eh
Final Single Point Energy	-1250.37182298
CPCM Dielectric	-0.03679036	Eh
Nuclear Repulsion	1688.94173176	Eh
Dispersion correction	-0.023774666	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License