Title: | pyrifenox_E_CONF35_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/213110 |
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 | 1.728226 |
Cl2 | C16 | 1.724121 |
O3 | C19 | 1.410305 |
O3 | N4 | 1.361491 |
N4 | C7 | 1.269016 |
N5 | C18 | 1.323801 |
N5 | C13 | 1.323702 |
C6 | C7 | 1.508386 |
C6 | C9 | 1.506103 |
C6 | H20 | 1.090434 |
C6 | H21 | 1.089265 |
C7 | C8 | 1.481248 |
C8 | C10 | 1.391190 |
C8 | C11 | 1.390730 |
C9 | C13 | 1.391755 |
C9 | C12 | 1.389722 |
C10 | C14 | 1.384746 |
C11 | C15 | 1.383991 |
C11 | H22 | 1.081407 |
C12 | C17 | 1.384227 |
C12 | H23 | 1.082294 |
C13 | H24 | 1.086366 |
C14 | C16 | 1.385166 |
C14 | H25 | 1.080510 |
C15 | C16 | 1.384933 |
C15 | H26 | 1.080567 |
C17 | C18 | 1.387173 |
C17 | H27 | 1.081442 |
C18 | H28 | 1.084510 |
C19 | H31 | 1.092221 |
C19 | H30 | 1.092217 |
C19 | H29 | 1.088546 |
Value | Units | |
---|---|---|
Total Energy | -1645.84663382 | Eh |
Nuclear Repulsion | 1605.84853851 | Eh |
Electronic Energy | -3251.69517232 | Eh |
One Electron Energy | -5447.02816790 | Eh |
Two Electron Energy | 2195.33299558 | Eh |
Potential Energy | -3287.32741609 | Eh |
Kinetic Energy | 1641.48078227 | Eh |
Virial Ratio | 2.00265970 | |
Dispersion correction | -0.015530426 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 23.14430 | -21.97533 | 1.16896 |
y | 9.32218 | -9.48053 | -0.15835 |
z | -10.68821 | 10.34316 | -0.34506 |
μ [Debye] | 3.12405 |
Total Energy | -1645.84663382 | Eh |
Nuclear Repulsion | 1605.84853851 | Eh |
Dispersion correction | -0.015530426 | Eh |