metolachlor_CONF83_water

Title:	metolachlor_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367313
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_CONF83_water
Cl	0.979740	2.486153	2.603276
O	-3.611333	-0.922729	-0.623373
O	-1.027295	2.251175	0.463426
N	-0.204090	0.316317	-0.367079
C	-1.457542	-0.048938	-1.055670
C	0.936210	-0.503503	-0.635345
C	1.042049	-1.743418	0.013376
C	-2.683325	0.026265	-0.141692
C	1.903268	-0.074501	-1.550272
C	-1.654028	0.701546	-2.364029
C	0.039478	-2.211610	1.034153
C	-0.106232	1.456584	0.344623
C	2.143447	-2.542945	-0.264952
C	2.993059	-0.909239	-1.798134
C	1.858158	1.253280	-2.249218
C	3.115547	-2.130900	-1.164552
C	0.261398	-1.603752	2.416131
C	1.236045	1.735550	1.005001
C	-4.824308	-0.882541	0.091700
H	-1.331162	-1.105675	-1.300576
H	-2.405604	-0.204477	0.896120
H	-3.132430	1.024767	-0.150504
H	-0.844258	0.493079	-3.062828
H	-1.717942	1.778940	-2.214787
H	-2.580476	0.372659	-2.836185
H	-0.981692	-2.012207	0.708203
H	0.117086	-3.297421	1.113990
H	2.239007	-3.500588	0.232203
H	3.750064	-0.588164	-2.503422
H	0.893437	1.749985	-2.194341
H	2.599932	1.933253	-1.825552
H	2.105462	1.135496	-3.304138
H	3.966733	-2.766519	-1.371221
H	1.258077	-1.837720	2.792895
H	-0.463990	-2.002813	3.126143
H	0.152365	-0.519214	2.417316
H	1.847771	0.851702	1.156266
H	1.797272	2.444271	0.394540
H	-5.483925	-1.646453	-0.318353
H	-5.322387	0.089593	0.002115
H	-4.678275	-1.089701	1.158076

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	1.784259
O2	C8	1.412022
O2	C19	1.408635
O3	C12	1.222230
N4	C12	1.347704
N4	C5	1.476046
N4	C6	1.429810
C5	C8	1.530867
C5	H20	1.092082
C5	C10	1.521064
C6	C9	1.398691
C6	C7	1.403364
C7	C13	1.389168
C7	C11	1.505436
C8	H22	1.094888
C8	H21	1.098829
C9	C15	1.501187
C9	C14	1.394944
C10	H23	1.089727
C10	H24	1.089558
C10	H25	1.090598
C11	H27	1.091505
C11	H26	1.090318
C11	C17	1.525976
C12	C18	1.521719
C13	C16	1.387098
C13	H28	1.083224
C14	C16	1.381624
C14	H29	1.083318
C15	H32	1.089903
C15	H30	1.086469
C15	H31	1.091826
C16	H33	1.082239
C17	H34	1.090899
C17	H36	1.090006
C17	H35	1.090667
C18	H38	1.090836
C18	H37	1.085485
C19	H39	1.089403
C19	H41	1.096083
C19	H40	1.095971

Solvation input


CPCM Dielectric	-0.03212411Eh
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	-1250.34700824	Eh
Nuclear Repulsion	1695.57868014	Eh
Electronic Energy	-2945.92568838	Eh
One Electron Energy	-5078.65607374	Eh
Two Electron Energy	2132.73038536	Eh
Potential Energy	-2496.36468387	Eh
Kinetic Energy	1246.01767563	Eh
Virial Ratio	2.00347454
Dispersion correction	-0.023864798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.57366	10.72030	1.14665
y	-12.51320	10.88360	-1.62959
z	-10.25063	9.23955	-1.01108
μ [Debye]			5.67946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34700824	Eh
Final Single Point Energy	-1250.37087304
CPCM Dielectric	-0.03212411	Eh
Nuclear Repulsion	1695.57868014	Eh
Dispersion correction	-0.023864798	Eh

Report data

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