Title: | fenbuconazole_CONF50_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209227 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C19H17ClN4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C24 | 1.734026 |
N2 | C8 | 1.439594 |
N2 | C19 | 1.337423 |
N2 | N3 | 1.336497 |
N3 | C23 | 1.307410 |
N4 | C23 | 1.347992 |
N4 | C19 | 1.309263 |
N5 | C12 | 1.150070 |
C6 | C7 | 1.550007 |
C6 | C8 | 1.545738 |
C6 | C9 | 1.528064 |
C6 | C12 | 1.466201 |
C7 | C10 | 1.527231 |
C7 | H25 | 1.092300 |
C7 | H26 | 1.091632 |
C8 | H28 | 1.089424 |
C8 | H27 | 1.087568 |
C9 | C14 | 1.394406 |
C9 | C13 | 1.390489 |
C10 | C11 | 1.502221 |
C10 | H30 | 1.092382 |
C10 | H29 | 1.090994 |
C11 | C15 | 1.391928 |
C11 | C16 | 1.391887 |
C13 | C17 | 1.390084 |
C13 | H31 | 1.081297 |
C14 | C18 | 1.384789 |
C14 | H32 | 1.083886 |
C15 | C21 | 1.386443 |
C15 | H33 | 1.083682 |
C16 | C22 | 1.387019 |
C16 | H34 | 1.083816 |
C17 | C20 | 1.385036 |
C17 | H35 | 1.082122 |
C18 | C20 | 1.388730 |
C18 | H36 | 1.082139 |
C19 | H37 | 1.078818 |
C20 | H38 | 1.082085 |
C21 | C24 | 1.385749 |
C21 | H39 | 1.081685 |
C22 | C24 | 1.385800 |
C22 | H40 | 1.081687 |
C23 | H41 | 1.078794 |
CPCM Dielectric | -0.03168913Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1413.54261661 | Eh |
Nuclear Repulsion | 2024.72310939 | Eh |
Electronic Energy | -3438.26572600 | Eh |
One Electron Energy | -5948.67944209 | Eh |
Two Electron Energy | 2510.41371609 | Eh |
Potential Energy | -2822.27573387 | Eh |
Kinetic Energy | 1408.73311727 | Eh |
Virial Ratio | 2.00341406 | |
Dispersion correction | -0.021952248 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -9.32631 | 10.00390 | 0.67760 |
y | 7.43653 | -5.43052 | 2.00601 |
z | -16.96958 | 14.86423 | -2.10535 |
μ [Debye] | 7.58961 |
Total Energy | -1413.54261661 | Eh |
CPCM Dielectric | -0.03168913 | Eh |
Nuclear Repulsion | 2024.72310939 | Eh |
Dispersion correction | -0.021952248 | Eh |