metolachlor_CONF165_octanol

Title:	metolachlor_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367383
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_CONF165_octanol
Cl	1.636698	3.001807	2.133325
O	-3.330540	-0.994228	-1.909799
O	-0.944696	2.299801	1.076196
N	-0.456882	0.346848	0.047202
C	-1.871969	0.158142	-0.332556
C	0.549463	-0.569184	-0.388390
C	0.873904	-1.680948	0.402115
C	-1.994906	-0.821474	-1.507550
C	1.186322	-0.338984	-1.615811
C	-2.734517	-0.297748	0.838881
C	0.269776	-1.917037	1.762378
C	-0.128796	1.461927	0.742453
C	1.813536	-2.584662	-0.085900
C	2.128350	-1.261483	-2.059785
C	0.908377	0.867368	-2.466538
C	2.431727	-2.383027	-1.308097
C	1.314778	-2.055934	2.866002
C	1.349822	1.597999	1.082860
C	-3.849434	0.073072	-2.667439
H	-2.229462	1.136093	-0.665551
H	-1.388062	-0.485786	-2.357411
H	-1.634752	-1.810628	-1.213329
H	-2.577798	0.319646	1.721624
H	-2.533415	-1.335614	1.107561
H	-3.790786	-0.221636	0.581279
H	-0.407604	-1.106459	2.023020
H	-0.341561	-2.823546	1.730438
H	2.066504	-3.460071	0.500028
H	2.624478	-1.096248	-3.009006
H	1.808556	1.476118	-2.570984
H	0.612695	0.571394	-3.474211
H	0.125488	1.510212	-2.071119
H	3.157453	-3.099300	-1.671978
H	1.965824	-2.917164	2.714534
H	0.827480	-2.183070	3.833528
H	1.947151	-1.169032	2.930126
H	1.725823	0.715482	1.597356
H	1.943309	1.733362	0.178820
H	-4.823116	-0.235760	-3.048386
H	-3.208051	0.314594	-3.523562
H	-3.992220	0.988478	-2.083402

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	1.776640
O2	C19	1.407977
O2	C8	1.405548
O3	C12	1.216187
N4	C5	1.477260
N4	C12	1.354406
N4	C6	1.428841
C5	H20	1.093195
C5	C8	1.534722
C5	C10	1.524496
C6	C9	1.401836
C6	C7	1.402205
C7	C11	1.506992
C7	C13	1.392037
C8	H21	1.096909
C8	H22	1.093024
C9	C15	1.502090
C9	C14	1.391235
C10	H25	1.089888
C10	H24	1.090778
C10	H23	1.088564
C11	C17	1.526207
C11	H26	1.088032
C11	H27	1.093852
C12	C18	1.523386
C13	H28	1.083349
C13	C16	1.384407
C14	H29	1.083728
C14	C16	1.383811
C15	H31	1.091070
C15	H30	1.091699
C15	H32	1.087437
C16	H33	1.082652
C17	H36	1.091147
C17	H35	1.090747
C17	H34	1.090193
C18	H37	1.088540
C18	H38	1.089880
C19	H41	1.095196
C19	H40	1.096655
C19	H39	1.090208

Solvation input


CPCM Dielectric	-0.02927566Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35334120	Eh
Nuclear Repulsion	1692.62556022	Eh
Electronic Energy	-2942.97890142	Eh
One Electron Energy	-5072.13846704	Eh
Two Electron Energy	2129.15956562	Eh
Potential Energy	-2496.36815795	Eh
Kinetic Energy	1246.01481675	Eh
Virial Ratio	2.00348192
Dispersion correction	-0.023907227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.02018	10.98106	0.96088
y	-16.49148	14.70564	-1.78584
z	-9.17514	7.62309	-1.55204
μ [Debye]			6.49098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3533412	Eh
Final Single Point Energy	-1250.37724843
CPCM Dielectric	-0.02927566	Eh
Nuclear Repulsion	1692.62556022	Eh
Dispersion correction	-0.023907227	Eh

Report data

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