metolachlor_CONF54_octanol

Title:	metolachlor_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367375
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_octanol
Cl	1.337670	1.685257	2.704820
O	-3.797303	0.300789	-1.719937
O	-1.494196	1.931701	1.157141
N	-0.472567	0.325966	-0.065385
C	-1.784606	-0.247181	-0.436028
C	0.741162	-0.337824	-0.425286
C	1.261916	-1.320708	0.427285
C	-2.442281	0.621387	-1.521563
C	1.383483	0.006564	-1.622520
C	-1.693508	-1.689030	-0.899160
C	0.614464	-1.691963	1.739618
C	-0.472057	1.431649	0.713920
C	2.443299	-1.956998	0.051139
C	2.559119	-0.656217	-1.959025
C	0.858354	1.071472	-2.538746
C	3.084574	-1.634148	-1.131266
C	0.479007	-3.193817	1.967911
C	0.863110	2.084761	1.025241
C	-4.662301	0.830601	-0.743724
H	-2.400546	-0.223067	0.466279
H	-2.331247	1.687180	-1.289468
H	-1.940438	0.440914	-2.474954
H	-1.304971	-2.352648	-0.129057
H	-1.082146	-1.804110	-1.795286
H	-2.697870	-2.038585	-1.139241
H	1.210338	-1.266637	2.551204
H	-0.368695	-1.230416	1.827247
H	2.874113	-2.711932	0.696836
H	3.070890	-0.394184	-2.877289
H	0.375670	1.890987	-2.007703
H	1.668444	1.493688	-3.133115
H	0.126552	0.667666	-3.241677
H	4.003224	-2.138121	-1.403850
H	-0.080691	-3.678982	1.166950
H	-0.051134	-3.382865	2.902131
H	1.445896	-3.691460	2.042855
H	1.681627	1.796613	0.372929
H	0.732404	3.164132	0.971765
H	-4.523363	0.382678	0.245896
H	-5.684464	0.623838	-1.062312
H	-4.548766	1.916364	-0.642109

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	1.790474
O2	C19	1.407805
O2	C8	1.406492
O3	C12	1.221174
N4	C12	1.352720
N4	C5	1.478959
N4	C6	1.429435
C5	C10	1.517142
C5	H20	1.092759
C5	C8	1.537964
C6	C9	1.401624
C6	C7	1.401472
C7	C13	1.393563
C7	C11	1.509716
C8	H21	1.096408
C8	H22	1.092415
C9	C15	1.499753
C9	C14	1.390911
C10	H23	1.088305
C10	H24	1.090894
C10	H25	1.090216
C11	H26	1.092996
C11	C17	1.525133
C11	H27	1.089636
C12	C18	1.518600
C13	H28	1.082798
C13	C16	1.383310
C14	H29	1.083411
C14	C16	1.384788
C15	H32	1.092111
C15	H30	1.089310
C15	H31	1.089856
C16	H33	1.082686
C17	H36	1.090018
C17	H34	1.090956
C17	H35	1.090668
C18	H38	1.088570
C18	H37	1.085592
C19	H41	1.096402
C19	H39	1.095119
C19	H40	1.090443

Solvation input


CPCM Dielectric	-0.02638478Eh
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	-1250.35336229	Eh
Nuclear Repulsion	1706.35865742	Eh
Electronic Energy	-2956.71201971	Eh
One Electron Energy	-5100.06109373	Eh
Two Electron Energy	2143.34907402	Eh
Potential Energy	-2496.36405959	Eh
Kinetic Energy	1246.01069729	Eh
Virial Ratio	2.00348525
Dispersion correction	-0.024602074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.07788	11.24578	1.16791
y	-13.00786	12.23981	-0.76805
z	-12.03089	10.82405	-1.20684
μ [Debye]			4.69398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35336229	Eh
Final Single Point Energy	-1250.37796437
CPCM Dielectric	-0.02638478	Eh
Nuclear Repulsion	1706.35865742	Eh
Dispersion correction	-0.024602074	Eh

Report data

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