Title: | mepronil_CONF32_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/218845 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H19NO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C4 | 1.433205 |
O1 | C5 | 1.348716 |
O2 | C12 | 1.223945 |
N3 | C6 | 1.406299 |
N3 | C12 | 1.353435 |
N3 | H23 | 1.012130 |
C4 | C11 | 1.517620 |
C4 | C10 | 1.514157 |
C4 | H21 | 1.094721 |
C5 | C8 | 1.395254 |
C5 | C13 | 1.393149 |
C6 | C14 | 1.393776 |
C6 | C8 | 1.385992 |
C7 | C12 | 1.491336 |
C7 | C9 | 1.398757 |
C7 | C15 | 1.390994 |
C8 | H22 | 1.081661 |
C9 | C18 | 1.500802 |
C9 | C17 | 1.392286 |
C10 | H25 | 1.091169 |
C10 | H24 | 1.090249 |
C10 | H26 | 1.089597 |
C11 | H27 | 1.091297 |
C11 | H29 | 1.090322 |
C11 | H28 | 1.090191 |
C13 | C16 | 1.388984 |
C13 | H30 | 1.080404 |
C14 | C16 | 1.382545 |
C14 | H31 | 1.082142 |
C15 | C19 | 1.385397 |
C15 | H32 | 1.082930 |
C16 | H33 | 1.081838 |
C17 | C20 | 1.387524 |
C17 | H34 | 1.083124 |
C18 | H35 | 1.091288 |
C18 | H37 | 1.089896 |
C18 | H36 | 1.088649 |
C19 | C20 | 1.386963 |
C19 | H38 | 1.081594 |
C20 | H39 | 1.082128 |
CPCM Dielectric | -0.03368443Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -864.55219172 | Eh |
Nuclear Repulsion | 1518.57345367 | Eh |
Electronic Energy | -2383.12564538 | Eh |
One Electron Energy | -4189.52952431 | Eh |
Two Electron Energy | 1806.40387893 | Eh |
Potential Energy | -1725.26894852 | Eh |
Kinetic Energy | 860.71675681 | Eh |
Virial Ratio | 2.00445609 | |
Dispersion correction | -0.018179297 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.20125 | 12.50563 | -2.69562 |
y | 12.98298 | -12.20450 | 0.77848 |
z | -2.60085 | 3.25476 | 0.65392 |
μ [Debye] | 7.32285 |
Total Energy | -864.55219172 | Eh |
CPCM Dielectric | -0.03368443 | Eh |
Nuclear Repulsion | 1518.57345367 | Eh |
Dispersion correction | -0.018179297 | Eh |