metolachlor_CONF78_octanol

Title:	metolachlor_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367365
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_CONF78_octanol
Cl	1.843199	1.932520	2.283752
O	-3.413669	-0.716281	-1.452779
O	-0.768332	2.958852	0.452170
N	-0.373517	0.788560	-0.046820
C	-1.814814	0.572770	-0.292022
C	0.585868	-0.231455	-0.336873
C	0.922719	-1.185564	0.628879
C	-2.039444	-0.655052	-1.170537
C	1.178791	-0.241534	-1.608814
C	-2.616277	0.481925	1.002735
C	0.310860	-1.231603	2.002954
C	0.016333	2.034950	0.306594
C	1.871236	-2.151848	0.296451
C	2.112133	-1.228981	-1.901738
C	0.885666	0.812217	-2.636963
C	2.459012	-2.179275	-0.955079
C	-0.568654	-2.461804	2.209144
C	1.494555	2.275128	0.558378
C	-3.746866	-1.809179	-2.270168
H	-2.167212	1.439994	-0.857544
H	-1.464265	-0.578941	-2.102922
H	-1.708087	-1.569752	-0.658452
H	-3.681719	0.571755	0.793285
H	-2.357956	1.282419	1.693623
H	-2.459098	-0.470100	1.510807
H	1.115560	-1.246664	2.741957
H	-0.263202	-0.329211	2.203522
H	2.153838	-2.890226	1.037675
H	2.575681	-1.246639	-2.880943
H	-0.092690	1.274470	-2.523916
H	1.626044	1.614610	-2.586699
H	0.939122	0.395511	-3.642087
H	3.193915	-2.937831	-1.193050
H	0.006364	-3.385098	2.125457
H	-1.375207	-2.510815	1.476113
H	-1.022529	-2.447139	3.201065
H	2.170399	1.669229	-0.036931
H	1.709327	3.326474	0.384059
H	-3.489182	-2.768243	-1.804723
H	-3.247920	-1.763376	-3.245933
H	-4.824041	-1.788508	-2.435977

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	1.793279
O2	C8	1.404245
O2	C19	1.404838
O3	C12	1.220855
N4	C5	1.477845
N4	C6	1.430028
N4	C12	1.352913
C5	H20	1.093653
C5	C10	1.525448
C5	C8	1.526366
C6	C9	1.403386
C6	C7	1.398739
C7	C11	1.504850
C7	C13	1.394237
C8	H21	1.098165
C8	H22	1.099411
C9	C15	1.501134
C9	C14	1.389958
C10	H23	1.089544
C10	H24	1.088507
C10	H25	1.090502
C11	H26	1.092655
C11	C17	1.526255
C11	H27	1.088157
C12	C18	1.518625
C13	C16	1.382953
C13	H28	1.083734
C14	C16	1.385477
C14	H29	1.083527
C15	H30	1.087951
C15	H32	1.089392
C15	H31	1.092941
C16	H33	1.082645
C17	H36	1.090928
C17	H35	1.090992
C17	H34	1.090927
C18	H37	1.085482
C18	H38	1.087126
C19	H39	1.096742
C19	H41	1.090058
C19	H40	1.096888

Solvation input


CPCM Dielectric	-0.02628447Eh
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	-1250.35411963	Eh
Nuclear Repulsion	1718.22002392	Eh
Electronic Energy	-2968.57414355	Eh
One Electron Energy	-5123.77844744	Eh
Two Electron Energy	2155.20430389	Eh
Potential Energy	-2496.37108003	Eh
Kinetic Energy	1246.01696041	Eh
Virial Ratio	2.00348082
Dispersion correction	-0.024772433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.94565	14.92166	0.97602
y	-17.01411	14.87724	-2.13686
z	-9.96518	8.44253	-1.52264
μ [Debye]			7.11578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35411963	Eh
Final Single Point Energy	-1250.37889206
CPCM Dielectric	-0.02628447	Eh
Nuclear Repulsion	1718.22002392	Eh
Dispersion correction	-0.024772433	Eh

Report data

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