metolachlor_CONF77_water

Title:	metolachlor_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367315
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_CONF77_water
Cl	1.219652	1.508610	2.816933
O	-3.718830	0.378031	-1.911953
O	-1.472005	1.843848	1.158592
N	-0.467924	0.266042	-0.115192
C	-1.783093	-0.255594	-0.542990
C	0.731675	-0.405854	-0.506682
C	1.212595	-1.459459	0.283845
C	-2.369143	0.664777	-1.626457
C	1.388331	-0.009713	-1.678645
C	-1.726091	-1.686651	-1.044315
C	0.538550	-1.887600	1.565120
C	-0.452999	1.329830	0.715017
C	2.346516	-2.140604	-0.153096
C	2.522899	-0.712987	-2.071697
C	0.927815	1.150011	-2.511358
C	2.991176	-1.779706	-1.323878
C	1.499164	-2.184962	2.710094
C	0.893902	1.910769	1.101785
C	-4.623419	0.846885	-0.935004
H	-2.426390	-0.234718	0.339424
H	-2.255034	1.718518	-1.345712
H	-1.819532	0.511614	-2.557304
H	-2.735527	-1.997184	-1.312030
H	-1.374468	-2.383102	-0.286492
H	-1.102370	-1.793106	-1.932393
H	-0.174448	-1.131730	1.891599
H	-0.055476	-2.784872	1.368423
H	2.731970	-2.968244	0.428229
H	3.043704	-0.413303	-2.972978
H	0.401337	1.908410	-1.934186
H	1.779485	1.630353	-2.992578
H	0.255212	0.822566	-3.307078
H	3.869877	-2.322903	-1.646916
H	2.133943	-3.046582	2.505769
H	0.936473	-2.409229	3.616476
H	2.144730	-1.333221	2.921793
H	1.735458	1.559882	0.513988
H	0.835688	2.994710	1.025239
H	-5.631143	0.711810	-1.327084
H	-4.476400	1.911749	-0.723681
H	-4.554537	0.299716	0.010165

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	1.791529
O2	C8	1.409037
O2	C19	1.411572
O3	C12	1.224478
N4	C5	1.478102
N4	C12	1.349487
N4	C6	1.429597
C5	C10	1.517399
C5	H20	1.092209
C5	C8	1.537673
C6	C9	1.400579
C6	C7	1.402248
C7	C11	1.509737
C7	C13	1.393073
C8	H22	1.091791
C8	H21	1.096453
C9	C14	1.391520
C9	C15	1.500149
C10	H25	1.090433
C10	H24	1.087648
C10	H23	1.089524
C11	C17	1.523866
C11	H26	1.089171
C11	H27	1.093917
C12	C18	1.516978
C13	H28	1.082359
C13	C16	1.384400
C14	H29	1.083215
C14	C16	1.384343
C15	H30	1.088796
C15	H31	1.089790
C15	H32	1.092147
C16	H33	1.082373
C17	H34	1.089533
C17	H35	1.090158
C17	H36	1.089511
C18	H38	1.088199
C18	H37	1.084824
C19	H39	1.089715
C19	H40	1.095540
C19	H41	1.094296

Solvation input


CPCM Dielectric	-0.03267435Eh
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	-1250.34451920	Eh
Nuclear Repulsion	1707.59709786	Eh
Electronic Energy	-2957.94161706	Eh
One Electron Energy	-5102.58979501	Eh
Two Electron Energy	2144.64817795	Eh
Potential Energy	-2496.36383839	Eh
Kinetic Energy	1246.01931919	Eh
Virial Ratio	2.00347121
Dispersion correction	-0.024674301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.76931	9.04784	1.27853
y	-10.49942	9.62611	-0.87330
z	-11.45101	10.10959	-1.34142
μ [Debye]			5.20710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3445192	Eh
Final Single Point Energy	-1250.3691935
CPCM Dielectric	-0.03267435	Eh
Nuclear Repulsion	1707.59709786	Eh
Dispersion correction	-0.024674301	Eh

Report data

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