metolachlor_CONF33_octanol

Title:	metolachlor_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367376
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_CONF33_octanol
Cl	1.641096	1.877652	2.298647
O	-2.023609	-0.690683	-2.210354
O	-0.759710	3.009666	0.307752
N	-0.551061	0.786727	-0.061164
C	-2.020620	0.666908	-0.221057
C	0.318143	-0.300519	-0.385470
C	0.531997	-1.333265	0.533194
C	-2.436868	-0.640212	-0.872375
C	0.928209	-0.303143	-1.648844
C	-2.759165	0.800380	1.108526
C	-0.101505	-1.322002	1.900763
C	-0.058338	2.013682	0.225831
C	1.347645	-2.396349	0.144828
C	1.738702	-1.377817	-1.992160
C	0.769369	0.841753	-2.603920
C	1.938936	-2.424276	-1.105306
C	0.762497	-1.904858	3.010816
C	1.425337	2.129573	0.534054
C	-2.143813	-1.971856	-2.771979
H	-2.340582	1.480937	-0.877698
H	-2.049325	-1.496046	-0.303005
H	-3.532500	-0.699704	-0.805865
H	-2.646166	-0.092185	1.723156
H	-3.824291	0.940438	0.920094
H	-2.420089	1.655901	1.688382
H	-0.365442	-0.300051	2.167819
H	-1.048156	-1.870937	1.858834
H	1.524216	-3.216219	0.828884
H	2.214673	-1.395329	-2.965165
H	1.076898	0.547633	-3.606594
H	-0.253433	1.205940	-2.664544
H	1.398944	1.689123	-2.319636
H	2.565407	-3.260837	-1.388256
H	1.731564	-1.407234	3.064204
H	0.939139	-2.973850	2.892451
H	0.268793	-1.768925	3.973741
H	2.067319	1.416336	0.027431
H	1.756569	3.139029	0.303648
H	-1.774115	-1.926700	-3.796412
H	-3.184762	-2.317746	-2.798735
H	-1.555443	-2.719468	-2.226238

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	1.795496
O2	C8	1.401256
O2	C19	1.404021
O3	C12	1.220909
N4	C12	1.352982
N4	C5	1.483080
N4	C6	1.429263
C5	H20	1.093708
C5	C10	1.526779
C5	C8	1.518565
C6	C7	1.398657
C6	C9	1.402962
C7	C13	1.395083
C7	C11	1.507215
C8	H22	1.099260
C8	H21	1.098555
C9	C15	1.499396
C9	C14	1.389132
C10	H23	1.089592
C10	H24	1.090695
C10	H25	1.087714
C11	H26	1.088745
C11	H27	1.095096
C11	C17	1.522642
C12	C18	1.519777
C13	H28	1.082265
C13	C16	1.383199
C14	C16	1.386247
C14	H29	1.083325
C15	H30	1.089236
C15	H32	1.093260
C15	H31	1.087397
C16	H33	1.082756
C17	H35	1.089934
C17	H36	1.090617
C17	H34	1.090674
C18	H38	1.087108
C18	H37	1.085134
C19	H40	1.097238
C19	H39	1.090036
C19	H41	1.096784

Solvation input


CPCM Dielectric	-0.02461280Eh
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	-1250.35416789	Eh
Nuclear Repulsion	1746.19908210	Eh
Electronic Energy	-2996.55324999	Eh
One Electron Energy	-5180.20703513	Eh
Two Electron Energy	2183.65378513	Eh
Potential Energy	-2496.37418981	Eh
Kinetic Energy	1246.02002192	Eh
Virial Ratio	2.00347839
Dispersion correction	-0.025910653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.06539	11.12966	0.06428
y	-15.76509	13.47062	-2.29447
z	-6.88529	6.02832	-0.85697
μ [Debye]			6.22772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35416789	Eh
Final Single Point Energy	-1250.38007854
CPCM Dielectric	-0.0246128	Eh
Nuclear Repulsion	1746.1990821	Eh
Dispersion correction	-0.025910653	Eh

Report data

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