Title: | pyrifenox_E_CONF13_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212997 |
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 | 1.727487 |
Cl2 | C16 | 1.727733 |
O3 | C19 | 1.416445 |
O3 | N4 | 1.362044 |
N4 | C7 | 1.272404 |
N5 | C18 | 1.328032 |
N5 | C13 | 1.327920 |
C6 | C7 | 1.505174 |
C6 | C9 | 1.502240 |
C6 | H21 | 1.094325 |
C6 | H20 | 1.089405 |
C7 | C8 | 1.481303 |
C8 | C11 | 1.392843 |
C8 | C10 | 1.392402 |
C9 | C12 | 1.389936 |
C9 | C13 | 1.388618 |
C10 | C14 | 1.387128 |
C11 | C15 | 1.382903 |
C11 | H22 | 1.082220 |
C12 | C17 | 1.384398 |
C12 | H23 | 1.083203 |
C13 | H24 | 1.085297 |
C14 | C16 | 1.383755 |
C14 | H25 | 1.080979 |
C15 | C16 | 1.385235 |
C15 | H26 | 1.080609 |
C17 | C18 | 1.385963 |
C17 | H27 | 1.081060 |
C18 | H28 | 1.083482 |
C19 | H31 | 1.091793 |
C19 | H29 | 1.091785 |
C19 | H30 | 1.088046 |
CPCM Dielectric | -0.02339974Eh |
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 | -1645.85486890 | Eh |
Nuclear Repulsion | 1634.92819613 | Eh |
Electronic Energy | -3280.78306502 | Eh |
One Electron Energy | -5505.87693701 | Eh |
Two Electron Energy | 2225.09387198 | Eh |
Potential Energy | -3287.31107860 | Eh |
Kinetic Energy | 1641.45620971 | Eh |
Virial Ratio | 2.00267973 | |
Dispersion correction | -0.016197118 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 20.47188 | -19.21430 | 1.25758 |
y | 4.00462 | -4.28734 | -0.28272 |
z | -6.74769 | 6.74938 | 0.00169 |
μ [Debye] | 3.27631 |
Total Energy | -1645.8548689 | Eh |
CPCM Dielectric | -0.02339974 | Eh |
Nuclear Repulsion | 1634.92819613 | Eh |
Dispersion correction | -0.016197118 | Eh |