Title: | flumiclorac-pentyl_CONF340_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289041 |
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 | 1.721586 |
F2 | C19 | 1.336011 |
O3 | C15 | 1.201960 |
O4 | C16 | 1.203119 |
O5 | C28 | 1.404953 |
O5 | C20 | 1.344208 |
O6 | C26 | 1.440731 |
O6 | C29 | 1.312996 |
O7 | C29 | 1.205070 |
N8 | C17 | 1.403419 |
N8 | C15 | 1.393182 |
N8 | C16 | 1.393054 |
C9 | C11 | 1.530029 |
C9 | C10 | 1.528654 |
C9 | H31 | 1.093829 |
C9 | H30 | 1.090914 |
C10 | C12 | 1.529660 |
C10 | H33 | 1.093933 |
C10 | H32 | 1.090785 |
C11 | C13 | 1.483122 |
C11 | H34 | 1.094973 |
C11 | H35 | 1.092690 |
C12 | C14 | 1.483721 |
C12 | H36 | 1.094752 |
C12 | H37 | 1.092698 |
C13 | C15 | 1.484503 |
C13 | C14 | 1.333894 |
C14 | C16 | 1.482732 |
C17 | C18 | 1.389021 |
C17 | C19 | 1.382396 |
C18 | C20 | 1.386833 |
C18 | H38 | 1.081961 |
C19 | C22 | 1.379475 |
C20 | C24 | 1.397452 |
C21 | C23 | 1.526001 |
C21 | C25 | 1.525298 |
C21 | H39 | 1.095205 |
C21 | H40 | 1.094044 |
C22 | C24 | 1.382666 |
C22 | H43 | 1.081884 |
C23 | C26 | 1.513934 |
C23 | H41 | 1.093895 |
C23 | H42 | 1.093523 |
C25 | C27 | 1.521668 |
C25 | H45 | 1.094607 |
C25 | H44 | 1.093787 |
C26 | H47 | 1.092723 |
C26 | H46 | 1.091448 |
C27 | H49 | 1.092155 |
C27 | H48 | 1.091861 |
C27 | H50 | 1.091073 |
C28 | C29 | 1.516642 |
C28 | H52 | 1.094979 |
C28 | H51 | 1.091980 |
CPCM Dielectric | -0.03568747Eh |
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 | -1805.21611399 | Eh |
Nuclear Repulsion | 3036.01660260 | Eh |
Electronic Energy | -4841.23271659 | Eh |
One Electron Energy | -8510.23849190 | Eh |
Two Electron Energy | 3669.00577531 | Eh |
Potential Energy | -3604.16364116 | Eh |
Kinetic Energy | 1798.94752716 | Eh |
Virial Ratio | 2.00348459 | |
Dispersion correction | -0.027370280 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -19.55756 | 17.91950 | -1.63806 |
y | -7.29075 | 7.28577 | -0.00498 |
z | -50.17607 | 49.04153 | -1.13453 |
μ [Debye] | 5.06478 |
Total Energy | -1805.21611399 | Eh |
CPCM Dielectric | -0.03568747 | Eh |
Nuclear Repulsion | 3036.0166026 | Eh |
Dispersion correction | -0.027370280 | Eh |