Title: butachlor_CONF146_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/264090
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C17H26ClNO2
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C20 1.791572
O2 C14 1.419514
O2 C10 1.391828
O3 C16 1.217796
N4 C10 1.457294
N4 C5 1.429046
N4 C16 1.358389
C5 C7 1.405067
C5 C6 1.397972
C6 C8 1.506264
C6 C11 1.393770
C7 C9 1.509341
C7 C12 1.390158
C8 C18 1.526278
C8 H22 1.093081
C8 H23 1.089643
C9 C19 1.521873
C9 H24 1.095732
C9 H25 1.089918
C10 H26 1.093473
C10 H27 1.088944
C11 C15 1.381903
C11 H28 1.083733
C12 C15 1.386407
C12 H29 1.082134
C13 C17 1.523501
C13 C14 1.515145
C13 H31 1.094918
C13 H30 1.094567
C14 H32 1.097149
C14 H33 1.095733
C15 H34 1.082719
C16 C20 1.518875
C17 C21 1.521567
C17 H35 1.094616
C17 H36 1.092470
C18 H37 1.090676
C18 H38 1.090475
C18 H39 1.089494
C19 H42 1.090676
C19 H41 1.090320
C19 H40 1.089956
C20 H44 1.087088
C20 H43 1.085715
C21 H47 1.092058
C21 H46 1.092019
C21 H45 1.090993

Solvation input

CPCM Dielectric -0.02358339Eh

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 -1328.99989333 Eh
Nuclear Repulsion 1966.96497842 Eh
Electronic Energy -3295.96487175 Eh
One Electron Energy -5725.35078898 Eh
Two Electron Energy 2429.38591723 Eh
Potential Energy -2653.24837608 Eh
Kinetic Energy 1324.24848275 Eh
Virial Ratio 2.00358801
Dispersion correction -0.027302972 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 27.09912 -27.22205 -0.12293
y -16.07450 14.70767 -1.36683
z -5.00018 4.95672 -0.04346
μ [Debye] 3.48996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1328.99989333 Eh
CPCM Dielectric -0.02358339 Eh
Nuclear Repulsion 1966.96497842 Eh
Dispersion correction -0.027302972 Eh

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