pendimethalin_CONF20_octanol

Title:	pendimethalin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378369
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pendimethalin_CONF20_octanol
O	0.259460	2.542409	-1.392619
O	0.489465	2.873690	0.708400
O	0.177805	-2.839659	-1.195098
O	-1.547431	-3.495757	-0.140716
N	1.029573	-0.339514	-0.866437
N	0.073761	2.247834	-0.237452
N	-0.817101	-2.611741	-0.527930
C	2.269008	0.259916	-0.351017
C	3.405907	-0.312709	-1.197140
C	2.436334	0.022460	1.152553
C	-0.222264	-0.187692	-0.365848
C	-0.739439	1.067453	0.027491
C	-1.142658	-1.253317	-0.192802
C	-1.996034	1.295981	0.562841
C	4.769784	0.247990	-0.832012
C	2.603359	-1.435172	1.551437
C	-2.853324	0.194586	0.741553
C	-2.411332	-1.044462	0.345643
C	-2.479284	2.664895	0.932089
C	-4.223515	0.356877	1.326368
H	2.283947	1.335675	-0.530981
H	3.421635	-1.403932	-1.113780
H	3.192019	-0.088250	-2.245360
H	1.577765	0.446291	1.680737
H	3.297164	0.602561	1.494295
H	1.182157	-1.267075	-1.233150
H	5.084595	-0.045161	0.170342
H	5.528328	-0.114212	-1.526608
H	4.779410	1.338780	-0.877241
H	2.629183	-1.531744	2.637393
H	1.781147	-2.057219	1.193033
H	3.530880	-1.863785	1.168984
H	-3.075111	-1.889606	0.460292
H	-1.997633	3.473557	0.387059
H	-3.546893	2.752509	0.740825
H	-2.326679	2.846387	1.998277
H	-4.697449	-0.613105	1.468223
H	-4.193421	0.854406	2.297038
H	-4.876385	0.948691	0.681546

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N6	1.206511
O2	N6	1.207949
O3	N7	1.219384
O4	N7	1.210290
N5	H26	1.009024
N5	C8	1.470093
N5	C11	1.356737
N6	C12	1.457665
N7	C13	1.436528
C8	H21	1.090811
C8	C10	1.531374
C8	C9	1.528517
C9	H23	1.093113
C9	H22	1.094515
C9	C15	1.519165
C10	H25	1.092855
C10	H24	1.093504
C10	C16	1.520427
C11	C13	1.418671
C11	C12	1.413356
C12	C14	1.384867
C13	C18	1.393943
C14	C19	1.497932
C14	C17	1.407109
C15	H27	1.090760
C15	H29	1.091770
C15	H28	1.090432
C16	H30	1.090547
C16	H31	1.091526
C16	H32	1.090997
C17	C20	1.498589
C17	C18	1.373806
C18	H33	1.080748
C19	H36	1.092238
C19	H35	1.088139
C19	H34	1.087649
C20	H39	1.091915
C20	H38	1.091165
C20	H37	1.088853

Solvation input


CPCM Dielectric	-0.02237144Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-971.91089599	Eh
Nuclear Repulsion	1700.22759633	Eh
Electronic Energy	-2672.13849232	Eh
One Electron Energy	-4699.92459239	Eh
Two Electron Energy	2027.78610006	Eh
Potential Energy	-1939.80630546	Eh
Kinetic Energy	967.89540947	Eh
Virial Ratio	2.00414868
Dispersion correction	-0.020772571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.67984	-13.53872	-0.85888
y	3.36656	-2.53291	0.83364
z	8.37935	-7.26858	1.11077
μ [Debye]			4.15055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-971.91089599	Eh
Final Single Point Energy	-971.93166856
CPCM Dielectric	-0.02237144	Eh
Nuclear Repulsion	1700.22759633	Eh
Dispersion correction	-0.020772571	Eh

Report data

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