Title: | pyrifenox_E_CONF18_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212992 |
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 | 1.726449 |
Cl2 | C16 | 1.727332 |
O3 | C19 | 1.415916 |
O3 | N4 | 1.360912 |
N4 | C7 | 1.272144 |
N5 | C18 | 1.328842 |
N5 | C13 | 1.327234 |
C6 | C9 | 1.505699 |
C6 | C7 | 1.504785 |
C6 | H21 | 1.090978 |
C6 | H20 | 1.089090 |
C7 | C8 | 1.480386 |
C8 | C10 | 1.393333 |
C8 | C11 | 1.392925 |
C9 | C13 | 1.390337 |
C9 | C12 | 1.389473 |
C10 | C14 | 1.387153 |
C11 | C15 | 1.383346 |
C11 | H22 | 1.082430 |
C12 | C17 | 1.384917 |
C12 | H23 | 1.083385 |
C13 | H24 | 1.084352 |
C14 | C16 | 1.383829 |
C14 | H25 | 1.080932 |
C15 | C16 | 1.385443 |
C15 | H26 | 1.080778 |
C17 | C18 | 1.384867 |
C17 | H27 | 1.081075 |
C18 | H28 | 1.083541 |
C19 | H30 | 1.091945 |
C19 | H31 | 1.091776 |
C19 | H29 | 1.088056 |
CPCM Dielectric | -0.02361202Eh |
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 | -1645.85467328 | Eh |
Nuclear Repulsion | 1628.83081134 | Eh |
Electronic Energy | -3274.68548462 | Eh |
One Electron Energy | -5493.63836947 | Eh |
Two Electron Energy | 2218.95288485 | Eh |
Potential Energy | -3287.31085411 | Eh |
Kinetic Energy | 1641.45618083 | Eh |
Virial Ratio | 2.00267963 | |
Dispersion correction | -0.016202533 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 18.60870 | -19.34791 | -0.73920 |
y | 5.07967 | -5.69087 | -0.61120 |
z | -9.92861 | 8.60502 | -1.32359 |
μ [Debye] | 4.15480 |
Total Energy | -1645.85467328 | Eh |
CPCM Dielectric | -0.02361202 | Eh |
Nuclear Repulsion | 1628.83081134 | Eh |
Dispersion correction | -0.016202533 | Eh |