Title: | linuron_CONF2_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/245207 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C9H10Cl2N2O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C11 | 1.723085 |
Cl2 | C13 | 1.721780 |
O3 | C15 | 1.423834 |
O3 | N6 | 1.383161 |
O4 | C10 | 1.222435 |
N5 | C7 | 1.389973 |
N5 | C10 | 1.361358 |
N5 | H16 | 1.009347 |
N6 | C14 | 1.447594 |
N6 | C10 | 1.375275 |
C7 | C9 | 1.397361 |
C7 | C8 | 1.393203 |
C8 | C11 | 1.387004 |
C8 | H17 | 1.077188 |
C9 | C12 | 1.379020 |
C9 | H18 | 1.082564 |
C11 | C13 | 1.387098 |
C12 | C13 | 1.386956 |
C12 | H19 | 1.081154 |
C14 | H22 | 1.091766 |
C14 | H20 | 1.087956 |
C14 | H21 | 1.084929 |
C15 | H25 | 1.092041 |
C15 | H24 | 1.091422 |
C15 | H23 | 1.088066 |
CPCM Dielectric | -0.02759034Eh |
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 | -1529.38304573 | Eh |
Nuclear Repulsion | 1182.12359442 | Eh |
Electronic Energy | -2711.50664015 | Eh |
One Electron Energy | -4449.12580701 | Eh |
Two Electron Energy | 1737.61916686 | Eh |
Potential Energy | -3054.88694852 | Eh |
Kinetic Energy | 1525.50390279 | Eh |
Virial Ratio | 2.00254286 | |
Dispersion correction | -0.009878372 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -37.14794 | 34.43334 | -2.71460 |
y | -4.57896 | 2.65339 | -1.92558 |
z | -5.05796 | 3.53123 | -1.52672 |
μ [Debye] | 9.30721 |
Total Energy | -1529.38304573 | Eh |
CPCM Dielectric | -0.02759034 | Eh |
Nuclear Repulsion | 1182.12359442 | Eh |
Dispersion correction | -0.009878372 | Eh |