Title: | pyrifenox_E_CONF15_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212995 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H12Cl2N2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C10 | 1.726944 |
Cl2 | C16 | 1.727228 |
O3 | C19 | 1.416083 |
O3 | N4 | 1.363507 |
N4 | C7 | 1.272258 |
N5 | C18 | 1.328187 |
N5 | C13 | 1.327670 |
C6 | C7 | 1.506310 |
C6 | C9 | 1.502385 |
C6 | H20 | 1.094125 |
C6 | H21 | 1.089114 |
C7 | C8 | 1.481350 |
C8 | C11 | 1.392890 |
C8 | C10 | 1.392589 |
C9 | C12 | 1.389958 |
C9 | C13 | 1.388740 |
C10 | C14 | 1.387085 |
C11 | C15 | 1.382999 |
C11 | H22 | 1.082302 |
C12 | C17 | 1.384385 |
C12 | H23 | 1.083243 |
C13 | H24 | 1.085234 |
C14 | C16 | 1.383933 |
C14 | H25 | 1.081087 |
C15 | C16 | 1.385306 |
C15 | H26 | 1.080750 |
C17 | C18 | 1.385862 |
C17 | H27 | 1.081084 |
C18 | H28 | 1.083488 |
C19 | H29 | 1.091835 |
C19 | H30 | 1.091750 |
C19 | H31 | 1.088141 |
CPCM Dielectric | -0.02350892Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1645.85493252 | Eh |
Nuclear Repulsion | 1636.75676717 | Eh |
Electronic Energy | -3282.61169969 | Eh |
One Electron Energy | -5509.55829983 | Eh |
Two Electron Energy | 2226.94660014 | Eh |
Potential Energy | -3287.30719227 | Eh |
Kinetic Energy | 1641.45225975 | Eh |
Virial Ratio | 2.00268218 | |
Dispersion correction | -0.016274476 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 20.29358 | -18.99949 | 1.29410 |
y | 6.05514 | -6.29767 | -0.24253 |
z | 5.80056 | -5.62934 | 0.17122 |
μ [Debye] | 3.37478 |
Total Energy | -1645.85493252 | Eh |
CPCM Dielectric | -0.02350892 | Eh |
Nuclear Repulsion | 1636.75676717 | Eh |
Dispersion correction | -0.016274476 | Eh |