metolachlor_CONF145_water

Title:	metolachlor_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367343
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_CONF145_water
Cl	1.652697	2.967956	1.975855
O	-2.499318	-0.211831	-2.239681
O	-1.054312	2.334884	1.097570
N	-0.607111	0.315488	0.180474
C	-2.048618	-0.015757	0.121099
C	0.363120	-0.617864	-0.294993
C	0.839977	-1.604655	0.580728
C	-2.741077	0.576855	-1.100216
C	0.825151	-0.532325	-1.614058
C	-2.328010	-1.505893	0.245046
C	0.509897	-1.630980	2.051626
C	-0.247669	1.514391	0.686603
C	1.712490	-2.565784	0.081358
C	1.700210	-1.514982	-2.071854
C	0.490261	0.600665	-2.540841
C	2.124868	-2.536021	-1.240657
C	1.716310	-1.280263	2.921715
C	1.241108	1.824426	0.673813
C	-3.037368	0.357804	-3.408199
H	-2.503325	0.470130	0.985195
H	-3.819065	0.619100	-0.888223
H	-2.410711	1.611409	-1.261697
H	-1.882537	-2.102093	-0.548974
H	-3.407898	-1.653937	0.203989
H	-1.990305	-1.901790	1.200394
H	-0.302077	-0.945081	2.287666
H	0.157510	-2.630130	2.318398
H	2.077267	-3.344030	0.741291
H	2.055201	-1.467910	-3.094395
H	0.071731	0.235243	-3.478726
H	-0.206387	1.321101	-2.121539
H	1.402733	1.143055	-2.794303
H	2.793840	-3.298817	-1.617517
H	2.056134	-0.259129	2.744079
H	2.557362	-1.949434	2.737469
H	1.456742	-1.360683	3.977906
H	1.870180	0.949699	0.798183
H	1.497266	2.292295	-0.278165
H	-4.125409	0.475955	-3.342285
H	-2.814713	-0.307365	-4.241888
H	-2.604133	1.341098	-3.624259

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	1.781118
O2	C19	1.406917
O2	C8	1.406717
O3	C12	1.221792
N4	C5	1.480267
N4	C12	1.350086
N4	C6	1.427783
C5	C10	1.521160
C5	C8	1.523909
C5	H20	1.090645
C6	C9	1.400258
C6	C7	1.402867
C7	C11	1.507709
C7	C13	1.390834
C8	H21	1.099447
C8	H22	1.097962
C9	C15	1.501581
C9	C14	1.393169
C10	H25	1.087874
C10	H24	1.090762
C10	H23	1.088287
C11	H27	1.092540
C11	C17	1.528231
C11	H26	1.088795
C12	C18	1.520770
C13	C16	1.385159
C13	H28	1.083624
C14	H29	1.083432
C14	C16	1.383381
C15	H32	1.091346
C15	H31	1.086352
C15	H30	1.090105
C16	H33	1.082315
C17	H34	1.090756
C17	H36	1.090588
C17	H35	1.090461
C18	H38	1.091229
C18	H37	1.084595
C19	H41	1.096012
C19	H39	1.096420
C19	H40	1.089524

Solvation input


CPCM Dielectric	-0.03379526Eh
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	-1250.34625890	Eh
Nuclear Repulsion	1712.48471336	Eh
Electronic Energy	-2962.83097226	Eh
One Electron Energy	-5112.74383355	Eh
Two Electron Energy	2149.91286130	Eh
Potential Energy	-2496.36475769	Eh
Kinetic Energy	1246.01849880	Eh
Virial Ratio	2.00347327
Dispersion correction	-0.024765820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.74769	9.95327	0.20558
y	-15.78348	14.00693	-1.77655
z	-10.43500	8.90636	-1.52864
μ [Debye]			5.98005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3462589	Eh
Final Single Point Energy	-1250.37102472
CPCM Dielectric	-0.03379526	Eh
Nuclear Repulsion	1712.48471336	Eh
Dispersion correction	-0.024765820	Eh

Report data

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