Title: | mecoprop_CONF7_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244363 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H11ClO3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C13 | 1.735429 |
O2 | C5 | 1.411796 |
O2 | C6 | 1.351079 |
O3 | C14 | 1.319530 |
O3 | H25 | 0.970249 |
O4 | C14 | 1.207227 |
C5 | C14 | 1.517932 |
C5 | C9 | 1.517753 |
C5 | H15 | 1.098809 |
C6 | C7 | 1.403338 |
C6 | C8 | 1.389027 |
C7 | C11 | 1.497817 |
C7 | C10 | 1.386067 |
C8 | C12 | 1.389606 |
C8 | H19 | 1.081161 |
C9 | H17 | 1.090049 |
C9 | H18 | 1.089240 |
C9 | H16 | 1.087905 |
C10 | C13 | 1.387987 |
C10 | H20 | 1.082377 |
C11 | H22 | 1.091351 |
C11 | H21 | 1.090740 |
C11 | H23 | 1.088507 |
C12 | C13 | 1.379808 |
C12 | H24 | 1.081072 |
CPCM Dielectric | -0.02750453Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1073.66071413 | Eh |
Nuclear Repulsion | 968.13210082 | Eh |
Electronic Energy | -2041.79281495 | Eh |
One Electron Energy | -3393.01107184 | Eh |
Two Electron Energy | 1351.21825689 | Eh |
Potential Energy | -2144.03965900 | Eh |
Kinetic Energy | 1070.37894488 | Eh |
Virial Ratio | 2.00306599 | |
Dispersion correction | -0.010195045 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 14.51857 | -13.92205 | 0.59653 |
y | 3.21602 | -3.18983 | 0.02619 |
z | -0.52290 | 0.86801 | 0.34510 |
μ [Debye] | 1.75297 |
Total Energy | -1073.66071413 | Eh |
CPCM Dielectric | -0.02750453 | Eh |
Nuclear Repulsion | 968.13210082 | Eh |
Dispersion correction | -0.010195045 | Eh |