Title: | acifluorfen_CONF4_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467278 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Alcamí, Manuel |
Formula: | C14H6ClF3NO5 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C17 | 1.721353 |
F2 | C23 | 1.341102 |
F3 | C23 | 1.336322 |
F4 | C23 | 1.336812 |
O5 | C11 | 1.359723 |
O5 | C12 | 1.360056 |
O6 | C24 | 1.242383 |
O7 | C24 | 1.241465 |
O8 | N10 | 1.212402 |
O9 | N10 | 1.211614 |
N10 | C16 | 1.443504 |
C11 | C17 | 1.389743 |
C11 | C18 | 1.386728 |
C12 | C15 | 1.385618 |
C12 | C21 | 1.392554 |
C13 | C19 | 1.386998 |
C13 | C20 | 1.389322 |
C13 | C23 | 1.495553 |
C14 | C15 | 1.387741 |
C14 | C24 | 1.523158 |
C14 | C16 | 1.394472 |
C15 | H25 | 1.083221 |
C16 | C22 | 1.392028 |
C17 | C19 | 1.383696 |
C18 | C20 | 1.382029 |
C18 | H26 | 1.082162 |
C19 | H27 | 1.081373 |
C20 | H28 | 1.081185 |
C21 | H29 | 1.081308 |
C21 | C22 | 1.376993 |
C22 | H30 | 1.080079 |
CPCM Dielectric | -0.13989881Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1727.95064854 | Eh |
Nuclear Repulsion | 2112.85349700 | Eh |
Electronic Energy | -3840.80414554 | Eh |
One Electron Energy | -6595.26468142 | Eh |
Two Electron Energy | 2754.46053588 | Eh |
Potential Energy | -3450.72098599 | Eh |
Kinetic Energy | 1722.77033745 | Eh |
Virial Ratio | 2.00300697 |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.23035 | 26.35001 | 11.11966 |
y | -4.89222 | 5.10711 | 0.21489 |
z | 0.74750 | -3.98364 | -3.23614 |
μ [Debye] | 29.44162 |
Total Energy | -1727.95064854 | Eh |
Dispersion correction | -0.01434692 | Eh |
Final Single Point Energy | -1727.96499546 | Eh |
CPCM Dielectric | -0.13989881 | Eh |
Nuclear Repulsion | 2112.853497 | Eh |