metolachlor_CONF54_water

Title:	metolachlor_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367324
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_CONF54_water
Cl	1.237535	1.727081	2.757985
O	-3.819299	0.316566	-1.700410
O	-1.514231	1.907165	1.149241
N	-0.478451	0.316448	-0.081986
C	-1.783602	-0.263289	-0.464413
C	0.741160	-0.342897	-0.431330
C	1.265605	-1.312324	0.432040
C	-2.451460	0.615621	-1.536099
C	1.383331	-0.001649	-1.628792
C	-1.672318	-1.696548	-0.949416
C	0.610572	-1.680144	1.741085
C	-0.485304	1.409982	0.709059
C	2.456418	-1.938726	0.067631
C	2.566152	-0.655389	-1.955516
C	0.845375	1.053181	-2.547832
C	3.098956	-1.619677	-1.115130
C	0.479051	-3.182400	1.968225
C	0.845755	2.057960	1.041364
C	-4.646509	0.865970	-0.697297
H	-2.401312	-0.263943	0.437015
H	-2.318639	1.679798	-1.310461
H	-1.975967	0.424901	-2.500406
H	-1.283434	-2.367118	-0.185445
H	-1.050664	-1.788344	-1.840787
H	-2.669948	-2.052992	-1.205077
H	1.198352	-1.249961	2.555893
H	-0.375806	-1.223684	1.818340
H	2.891023	-2.683539	0.722269
H	3.077365	-0.396383	-2.874536
H	0.444971	1.913076	-2.011282
H	1.628876	1.411508	-3.213828
H	0.043363	0.663870	-3.177334
H	4.023540	-2.116503	-1.379364
H	-0.080317	-3.664172	1.165422
H	-0.050386	-3.374311	2.901658
H	1.447751	-3.676141	2.040022
H	1.685609	1.723584	0.442167
H	0.739179	3.135091	0.931221
H	-4.471544	0.427757	0.289939
H	-5.680245	0.663059	-0.975593
H	-4.518367	1.950904	-0.615836

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	1.791580
O2	C19	1.411509
O2	C8	1.409757
O3	C12	1.224599
N4	C5	1.478433
N4	C12	1.349672
N4	C6	1.429765
C5	C10	1.517183
C5	H20	1.092766
C5	C8	1.538515
C6	C9	1.400981
C6	C7	1.400085
C7	C13	1.393990
C7	C11	1.509291
C8	H21	1.095914
C8	H22	1.091950
C9	C15	1.498899
C9	C14	1.390392
C10	H24	1.090606
C10	H23	1.088369
C10	H25	1.089808
C11	H26	1.092911
C11	C17	1.525013
C11	H27	1.089617
C12	C18	1.517241
C13	H28	1.082672
C13	C16	1.383319
C14	H29	1.083061
C14	C16	1.385633
C15	H32	1.091357
C15	H30	1.089784
C15	H31	1.088955
C16	H33	1.082364
C17	H36	1.089640
C17	H34	1.090637
C17	H35	1.090152
C18	H38	1.087980
C18	H37	1.084527
C19	H41	1.095508
C19	H39	1.094202
C19	H40	1.089602

Solvation input


CPCM Dielectric	-0.03291190Eh
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	-1250.34515281	Eh
Nuclear Repulsion	1706.21759712	Eh
Electronic Energy	-2956.56274993	Eh
One Electron Energy	-5099.78410728	Eh
Two Electron Energy	2143.22135736	Eh
Potential Energy	-2496.36470102	Eh
Kinetic Energy	1246.01954822	Eh
Virial Ratio	2.00347154
Dispersion correction	-0.024638666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.55498	10.89684	1.34186
y	-13.15198	12.30726	-0.84472
z	-12.24536	10.94843	-1.29693
μ [Debye]			5.20676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34515281	Eh
Final Single Point Energy	-1250.36979147
CPCM Dielectric	-0.0329119	Eh
Nuclear Repulsion	1706.21759712	Eh
Dispersion correction	-0.024638666	Eh

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