Title: | acifluorfen_CONF3_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291936 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H7ClF3NO5 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C17 | 1.720991 |
F2 | C23 | 1.335826 |
F3 | C23 | 1.340691 |
F4 | C23 | 1.337497 |
O5 | C11 | 1.357773 |
O5 | C12 | 1.352872 |
O6 | C24 | 1.317859 |
O6 | H31 | 0.972000 |
O7 | C24 | 1.201539 |
O8 | N10 | 1.211002 |
O9 | N10 | 1.206941 |
N10 | C16 | 1.445584 |
C11 | C17 | 1.391342 |
C11 | C18 | 1.386285 |
C12 | C15 | 1.390885 |
C12 | C21 | 1.389767 |
C13 | C23 | 1.497654 |
C13 | C20 | 1.388741 |
C13 | C19 | 1.388286 |
C14 | C24 | 1.499527 |
C14 | C16 | 1.391109 |
C14 | C15 | 1.384266 |
C15 | H25 | 1.082438 |
C16 | C22 | 1.387235 |
C17 | C19 | 1.382963 |
C18 | C20 | 1.383386 |
C18 | H26 | 1.082599 |
C19 | H27 | 1.082092 |
C20 | H28 | 1.081127 |
C21 | C22 | 1.378016 |
C21 | H29 | 1.081739 |
C22 | H30 | 1.080491 |
CPCM Dielectric | -0.03341078Eh |
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 | -1728.41224327 | Eh |
Nuclear Repulsion | 2158.24957535 | Eh |
Electronic Energy | -3886.66181862 | Eh |
One Electron Energy | -6665.17099067 | Eh |
Two Electron Energy | 2778.50917204 | Eh |
Potential Energy | -3451.58948294 | Eh |
Kinetic Energy | 1723.17723967 | Eh |
Virial Ratio | 2.00303799 | |
Dispersion correction | -0.014837106 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 20.81672 | -21.60852 | -0.79180 |
y | -1.43968 | 0.50989 | -0.92979 |
z | 3.78067 | -4.35908 | -0.57841 |
μ [Debye] | 3.43473 |
Total Energy | -1728.41224327 | Eh |
CPCM Dielectric | -0.03341078 | Eh |
Nuclear Repulsion | 2158.24957535 | Eh |
Dispersion correction | -0.014837106 | Eh |