metolachlor_CONF131_water

Title:	metolachlor_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367346
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_CONF131_water
Cl	1.932498	2.896671	2.139803
O	-2.325338	-1.460803	-1.250272
O	-0.612352	2.765404	0.800319
N	-0.508334	0.685829	-0.082070
C	-1.875797	0.822690	-0.635027
C	0.311267	-0.436964	-0.414457
C	0.300987	-1.575374	0.401692
C	-2.151710	-0.160598	-1.757896
C	1.101629	-0.376262	-1.568866
C	-2.950876	0.742227	0.443822
C	-0.500385	-1.652167	1.674225
C	0.004914	1.731594	0.602635
C	1.067240	-2.670399	0.015622
C	1.862079	-1.490421	-1.914356
C	1.178606	0.842631	-2.442415
C	1.837682	-2.633761	-1.135825
C	0.343462	-2.016612	2.891935
C	1.425129	1.533897	1.116946
C	-2.231613	-2.453396	-2.241878
H	-1.931117	1.810212	-1.101629
H	-3.061721	0.179256	-2.270002
H	-1.351164	-0.131786	-2.506551
H	-3.926680	0.934123	-0.004820
H	-2.798803	1.487631	1.220927
H	-2.989568	-0.234607	0.921409
H	-0.998021	-0.703342	1.864660
H	-1.295842	-2.392140	1.551236
H	1.059988	-3.566956	0.623243
H	2.474469	-1.454809	-2.807492
H	0.951445	0.589434	-3.478478
H	0.500192	1.637878	-2.142789
H	2.189487	1.254291	-2.431977
H	2.424163	-3.497060	-1.422796
H	-0.271608	-2.018041	3.792065
H	1.149716	-1.297127	3.042203
H	0.791861	-3.005957	2.802090
H	1.508051	0.624377	1.709774
H	2.130826	1.461277	0.289932
H	-2.335143	-3.423582	-1.757118
H	-1.264749	-2.425199	-2.757615
H	-3.020719	-2.359881	-2.997248

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	1.777867
O2	C8	1.406543
O2	C19	1.406168
O3	C12	1.220188
N4	C12	1.351247
N4	C5	1.481367
N4	C6	1.429297
C5	C8	1.517833
C5	H20	1.093608
C5	C10	1.525183
C6	C9	1.400363
C6	C7	1.400779
C7	C13	1.391141
C7	C11	1.505800
C8	H21	1.098123
C8	H22	1.096443
C9	C15	1.501570
C9	C14	1.392479
C10	H24	1.087495
C10	H23	1.091007
C10	H25	1.088022
C11	H26	1.088198
C11	H27	1.093361
C11	C17	1.525685
C12	C18	1.523355
C13	C16	1.385912
C13	H28	1.083084
C14	H29	1.083504
C14	C16	1.383449
C15	H32	1.091537
C15	H31	1.087400
C15	H30	1.090476
C16	H33	1.082404
C17	H36	1.089925
C17	H35	1.091002
C17	H34	1.090205
C18	H37	1.088829
C18	H38	1.089603
C19	H40	1.096178
C19	H41	1.096365
C19	H39	1.089482

Solvation input


CPCM Dielectric	-0.03458848Eh
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	-1250.34583310	Eh
Nuclear Repulsion	1725.96287735	Eh
Electronic Energy	-2976.30871045	Eh
One Electron Energy	-5139.58414332	Eh
Two Electron Energy	2163.27543287	Eh
Potential Energy	-2496.37819369	Eh
Kinetic Energy	1246.03236058	Eh
Virial Ratio	2.00346177
Dispersion correction	-0.025271805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.14510	12.40562	0.26052
y	-19.29901	16.76852	-2.53049
z	-10.25207	8.23251	-2.01956
μ [Debye]			8.25591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3458331	Eh
Final Single Point Energy	-1250.37110491
CPCM Dielectric	-0.03458848	Eh
Nuclear Repulsion	1725.96287735	Eh
Dispersion correction	-0.025271805	Eh

Report data

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