Title: | fenbuconazole_CONF47_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209229 |
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 | 1.733545 |
N2 | C8 | 1.437235 |
N2 | C19 | 1.337524 |
N2 | N3 | 1.335537 |
N3 | C23 | 1.306925 |
N4 | C23 | 1.348532 |
N4 | C19 | 1.309086 |
N5 | C12 | 1.149524 |
C6 | C8 | 1.549840 |
C6 | C7 | 1.545357 |
C6 | C9 | 1.522677 |
C6 | C12 | 1.464827 |
C7 | C10 | 1.527281 |
C7 | H25 | 1.092975 |
C7 | H26 | 1.092170 |
C8 | H28 | 1.088925 |
C8 | H27 | 1.088640 |
C9 | C13 | 1.394432 |
C9 | C14 | 1.389894 |
C10 | C11 | 1.502280 |
C10 | H30 | 1.092657 |
C10 | H29 | 1.091907 |
C11 | C16 | 1.392091 |
C11 | C15 | 1.392056 |
C13 | C17 | 1.386020 |
C13 | H31 | 1.083152 |
C14 | C18 | 1.389150 |
C14 | H32 | 1.082972 |
C15 | C21 | 1.386970 |
C15 | H33 | 1.083771 |
C16 | C22 | 1.386938 |
C16 | H34 | 1.083915 |
C17 | C20 | 1.388855 |
C17 | H35 | 1.082327 |
C18 | C20 | 1.385436 |
C18 | H36 | 1.082222 |
C19 | H37 | 1.079260 |
C20 | H38 | 1.082283 |
C21 | C24 | 1.385809 |
C21 | H39 | 1.081895 |
C22 | C24 | 1.385796 |
C22 | H40 | 1.081883 |
C23 | H41 | 1.079354 |
CPCM Dielectric | -0.03570784Eh |
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 | -1413.54470712 | Eh |
Nuclear Repulsion | 2013.48930583 | Eh |
Electronic Energy | -3427.03401294 | Eh |
One Electron Energy | -5926.20229125 | Eh |
Two Electron Energy | 2499.16827830 | Eh |
Potential Energy | -2822.28209714 | Eh |
Kinetic Energy | 1408.73739002 | Eh |
Virial Ratio | 2.00341250 | |
Dispersion correction | -0.022351588 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.12131 | 13.61165 | 1.49034 |
y | 7.41497 | -5.28260 | 2.13237 |
z | -10.75735 | 10.28289 | -0.47447 |
μ [Debye] | 6.72171 |
Total Energy | -1413.54470712 | Eh |
CPCM Dielectric | -0.03570784 | Eh |
Nuclear Repulsion | 2013.48930583 | Eh |
Dispersion correction | -0.022351588 | Eh |