Title: | pyrifenox_E_CONF35_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/213043 |
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 | 1.729985 |
Cl2 | C16 | 1.727641 |
O3 | C19 | 1.415375 |
O3 | N4 | 1.360430 |
N4 | C7 | 1.269785 |
N5 | C18 | 1.327059 |
N5 | C13 | 1.325896 |
C6 | C7 | 1.508003 |
C6 | C9 | 1.506033 |
C6 | H20 | 1.090438 |
C6 | H21 | 1.089166 |
C7 | C8 | 1.481527 |
C8 | C10 | 1.391653 |
C8 | C11 | 1.391594 |
C9 | C13 | 1.391823 |
C9 | C12 | 1.390098 |
C10 | C14 | 1.384781 |
C11 | C15 | 1.384666 |
C11 | H22 | 1.081829 |
C12 | C17 | 1.385349 |
C12 | H23 | 1.082849 |
C13 | H24 | 1.086141 |
C14 | C16 | 1.385557 |
C14 | H25 | 1.081090 |
C15 | C16 | 1.384747 |
C15 | H26 | 1.081024 |
C17 | C18 | 1.386380 |
C17 | H27 | 1.081498 |
C18 | H28 | 1.084266 |
C19 | H31 | 1.092574 |
C19 | H30 | 1.092335 |
C19 | H29 | 1.088627 |
CPCM Dielectric | -0.01809021Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1645.86338771 | Eh |
Nuclear Repulsion | 1607.14936104 | Eh |
Electronic Energy | -3253.01274875 | Eh |
One Electron Energy | -5450.07609187 | Eh |
Two Electron Energy | 2197.06334312 | Eh |
Potential Energy | -3287.31234872 | Eh |
Kinetic Energy | 1641.44896101 | Eh |
Virial Ratio | 2.00268935 | |
Dispersion correction | -0.015620420 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 23.21786 | -21.65563 | 1.56223 |
y | 9.18412 | -9.24750 | -0.06337 |
z | -10.73773 | 10.28554 | -0.45219 |
μ [Debye] | 4.13700 |
Total Energy | -1645.86338771 | Eh |
CPCM Dielectric | -0.01809021 | Eh |
Nuclear Repulsion | 1607.14936104 | Eh |
Dispersion correction | -0.015620420 | Eh |