Title: | butafenacil_CONF110_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291392 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C20H18ClF3N2O6 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C26 | 1.726276 |
F2 | C29 | 1.333016 |
F3 | C29 | 1.327193 |
F4 | C29 | 1.335215 |
O5 | C13 | 1.440705 |
O5 | C25 | 1.315908 |
O6 | C30 | 1.424496 |
O6 | C23 | 1.319717 |
O7 | C16 | 1.209639 |
O8 | C21 | 1.212821 |
O9 | C23 | 1.202744 |
O10 | C25 | 1.207143 |
N11 | C14 | 1.427793 |
N11 | C21 | 1.389379 |
N11 | C16 | 1.382371 |
N12 | C27 | 1.465766 |
N12 | C16 | 1.381816 |
N12 | C15 | 1.372284 |
C13 | C23 | 1.529278 |
C13 | C18 | 1.525491 |
C13 | C17 | 1.518154 |
C14 | C24 | 1.383935 |
C14 | C20 | 1.378595 |
C15 | C29 | 1.515449 |
C15 | C22 | 1.341792 |
C17 | H34 | 1.090186 |
C17 | H33 | 1.089048 |
C17 | H35 | 1.088382 |
C18 | H38 | 1.090428 |
C18 | H36 | 1.089634 |
C18 | H37 | 1.089479 |
C19 | C25 | 1.489658 |
C19 | C26 | 1.398196 |
C19 | C20 | 1.394714 |
C20 | H39 | 1.082029 |
C21 | C22 | 1.442094 |
C22 | H40 | 1.078296 |
C24 | C28 | 1.381583 |
C24 | H41 | 1.082201 |
C26 | C28 | 1.388222 |
C27 | H42 | 1.088400 |
C27 | H44 | 1.084029 |
C27 | H43 | 1.082209 |
C28 | H45 | 1.081218 |
C30 | C31 | 1.488295 |
C30 | H47 | 1.094485 |
C30 | H46 | 1.094471 |
C31 | C32 | 1.326166 |
C31 | H48 | 1.085254 |
C32 | H50 | 1.082418 |
C32 | H49 | 1.082148 |
CPCM Dielectric | -0.04581054Eh |
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 | -2093.81555753 | Eh |
Nuclear Repulsion | 3515.46109312 | Eh |
Electronic Energy | -5609.27665065 | Eh |
One Electron Energy | -9868.38847991 | Eh |
Two Electron Energy | 4259.11182926 | Eh |
Potential Energy | -4180.63259276 | Eh |
Kinetic Energy | 2086.81703523 | Eh |
Virial Ratio | 2.00335368 | |
Dispersion correction | -0.028270029 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 45.51504 | -47.01518 | -1.50014 |
y | 8.23716 | -9.44337 | -1.20621 |
z | 11.27940 | -10.30407 | 0.97533 |
μ [Debye] | 5.48500 |
Total Energy | -2093.81555753 | Eh |
CPCM Dielectric | -0.04581054 | Eh |
Nuclear Repulsion | 3515.46109312 | Eh |
Dispersion correction | -0.028270029 | Eh |