Title: | Li-pentenone |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315280 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C5H8LiO |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C2 | 1.478404 |
C1 | H9 | 1.092311 |
C1 | H10 | 1.092278 |
C1 | H8 | 1.087316 |
C2 | C3 | 1.342100 |
C2 | H11 | 1.085809 |
C3 | C4 | 1.448055 |
C3 | H12 | 1.083730 |
C4 | C5 | 1.492938 |
C4 | O6 | 1.240338 |
C5 | H14 | 1.092543 |
C5 | H15 | 1.091916 |
C5 | H13 | 1.087044 |
Li7 | O6 | 1.712392 |
Value | Units | |
---|---|---|
Total Energy | -277.14402122 | Eh |
Nuclear Repulsion | 240.34106390 | Eh |
Electronic Energy | -517.48508512 | Eh |
One Electron Energy | -843.63122503 | Eh |
Two Electron Energy | 326.14613991 | Eh |
Potential Energy | -553.54890874 | Eh |
Kinetic Energy | 276.40488751 | Eh |
Virial Ratio | 2.00267410 | |
MP2 Energy | -277.71018538 | Eh |
Dispersion correction | -0.007399754 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -10.04517 | 12.94226 | 2.89709 |
y | 3.13687 | -4.00370 | -0.86683 |
z | 1.70144 | -2.21385 | -0.51241 |
μ [Debye] | 7.79594 |
Total Energy | -277.14402122 | Eh |
Nuclear Repulsion | 240.3410639 | Eh |
MP2 Energy | -277.71018538 | Eh |
Dispersion correction | -0.007399754 | Eh |