Title: | flumiclorac-pentyl_CONF346_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289039 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C21H23ClFNO5 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C24 | 1.721699 |
F2 | C19 | 1.335701 |
O3 | C15 | 1.202030 |
O4 | C16 | 1.203227 |
O5 | C28 | 1.403829 |
O5 | C20 | 1.345089 |
O6 | C26 | 1.441253 |
O6 | C29 | 1.316171 |
O7 | C29 | 1.202992 |
N8 | C17 | 1.402060 |
N8 | C16 | 1.393802 |
N8 | C15 | 1.393420 |
C9 | C11 | 1.529617 |
C9 | C10 | 1.528289 |
C9 | H30 | 1.093858 |
C9 | H31 | 1.090889 |
C10 | C12 | 1.529582 |
C10 | H32 | 1.093820 |
C10 | H33 | 1.090831 |
C11 | C13 | 1.482830 |
C11 | H35 | 1.095067 |
C11 | H34 | 1.092498 |
C12 | C14 | 1.482419 |
C12 | H37 | 1.095403 |
C12 | H36 | 1.092696 |
C13 | C15 | 1.483776 |
C13 | C14 | 1.333712 |
C14 | C16 | 1.481801 |
C17 | C18 | 1.388402 |
C17 | C19 | 1.382898 |
C18 | C20 | 1.387065 |
C18 | H38 | 1.081564 |
C19 | C22 | 1.379276 |
C20 | C24 | 1.396636 |
C21 | C23 | 1.526531 |
C21 | C25 | 1.524390 |
C21 | H40 | 1.094355 |
C21 | H39 | 1.094224 |
C22 | C24 | 1.382696 |
C22 | H43 | 1.081974 |
C23 | C26 | 1.511669 |
C23 | H42 | 1.094129 |
C23 | H41 | 1.093577 |
C25 | C27 | 1.521764 |
C25 | H44 | 1.094674 |
C25 | H45 | 1.093632 |
C26 | H46 | 1.092219 |
C26 | H47 | 1.092147 |
C27 | H49 | 1.092068 |
C27 | H50 | 1.092052 |
C27 | H48 | 1.091382 |
C28 | C29 | 1.517408 |
C28 | H52 | 1.094376 |
C28 | H51 | 1.092645 |
CPCM Dielectric | -0.04032669Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1805.21709853 | Eh |
Nuclear Repulsion | 3050.31693944 | Eh |
Electronic Energy | -4855.53403797 | Eh |
One Electron Energy | -8539.17533204 | Eh |
Two Electron Energy | 3683.64129407 | Eh |
Potential Energy | -3604.17532893 | Eh |
Kinetic Energy | 1798.95823040 | Eh |
Virial Ratio | 2.00347916 | |
Dispersion correction | -0.027957387 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -26.98934 | 25.45988 | -1.52946 |
y | -44.18475 | 42.39568 | -1.78907 |
z | -40.76461 | 38.10897 | -2.65564 |
μ [Debye] | 9.01978 |
Total Energy | -1805.21709853 | Eh |
CPCM Dielectric | -0.04032669 | Eh |
Nuclear Repulsion | 3050.31693944 | Eh |
Dispersion correction | -0.027957387 | Eh |