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: |
Multiplicity | 1 |
Charge | 0 |
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 |
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 |
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 |
0 |
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 |
Total Energy | -1328.99989333 | Eh |
CPCM Dielectric | -0.02358339 | Eh |
Nuclear Repulsion | 1966.96497842 | Eh |
Dispersion correction | -0.027302972 | Eh |