metolachlor_CONF162_octanol

Title:	metolachlor_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367384
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_CONF162_octanol
Cl	1.309894	2.914598	2.278690
O	-3.648529	-0.700141	-1.238712
O	-1.037440	2.148752	0.808020
N	-0.243719	0.375225	-0.354206
C	-1.453424	0.207019	-1.183003
C	0.811848	-0.569553	-0.553349
C	0.952748	-1.672570	0.298263
C	-2.572080	-0.444119	-0.372559
C	1.665584	-0.382107	-1.650981
C	-1.914288	1.476103	-1.896129
C	0.082724	-1.902432	1.509583
C	-0.132409	1.382009	0.544200
C	1.954034	-2.600019	0.008166
C	2.656277	-1.324303	-1.895865
C	1.524140	0.804480	-2.554882
C	2.794288	-2.433948	-1.076968
C	0.869327	-2.156106	2.792200
C	1.235898	1.498883	1.207699
C	-4.767480	-1.219084	-0.567103
H	-1.153306	-0.507779	-1.952464
H	-2.213347	-1.380014	0.074719
H	-2.881158	0.215488	0.449122
H	-2.531852	2.116411	-1.270531
H	-2.501750	1.203551	-2.771987
H	-1.068097	2.063050	-2.250109
H	-0.584115	-1.057322	1.672868
H	-0.567716	-2.760729	1.316931
H	2.073321	-3.470209	0.641711
H	3.323701	-1.186562	-2.737768
H	0.657942	0.708036	-3.212603
H	1.404960	1.736590	-2.001547
H	2.401359	0.907190	-3.192466
H	3.563166	-3.167396	-1.283970
H	1.547975	-1.331612	3.017008
H	1.462146	-3.069281	2.742958
H	0.186603	-2.259593	3.636335
H	1.459146	0.620004	1.810413
H	2.024383	1.599136	0.462040
H	-5.167109	-0.515089	0.172717
H	-4.542014	-2.158959	-0.048904
H	-5.544058	-1.415361	-1.306470

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	1.776723
O2	C8	1.405173
O2	C19	1.404426
O3	C12	1.215145
N4	C5	1.476003
N4	C12	1.353934
N4	C6	1.430554
C5	C8	1.527151
C5	C10	1.526931
C5	H20	1.092281
C6	C9	1.403138
C6	C7	1.400622
C7	C13	1.395311
C7	C11	1.508998
C8	H22	1.098076
C8	H21	1.097564
C9	C15	1.498343
C9	C14	1.388947
C10	H25	1.088966
C10	H23	1.087544
C10	H24	1.089277
C11	H27	1.094011
C11	H26	1.088828
C11	C17	1.525844
C12	C18	1.525174
C13	C16	1.382433
C13	H28	1.082977
C14	C16	1.385984
C14	H29	1.083157
C15	H32	1.089301
C15	H31	1.090510
C15	H30	1.091878
C16	H33	1.082575
C17	H36	1.090590
C17	H34	1.091280
C17	H35	1.089838
C18	H37	1.088821
C18	H38	1.089847
C19	H40	1.096691
C19	H41	1.090074
C19	H39	1.096652

Solvation input


CPCM Dielectric	-0.02851856Eh
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	-1250.35521295	Eh
Nuclear Repulsion	1678.78746658	Eh
Electronic Energy	-2929.14267953	Eh
One Electron Energy	-5044.80679179	Eh
Two Electron Energy	2115.66411226	Eh
Potential Energy	-2496.36954614	Eh
Kinetic Energy	1246.01433319	Eh
Virial Ratio	2.00348381
Dispersion correction	-0.022929231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.20701	11.08397	0.87695
y	-16.62551	14.26219	-2.36332
z	-8.59686	7.84158	-0.75528
μ [Debye]			6.68874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35521295	Eh
Final Single Point Energy	-1250.37814218
CPCM Dielectric	-0.02851856	Eh
Nuclear Repulsion	1678.78746658	Eh
Dispersion correction	-0.022929231	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License