Title: | acetone+1e |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315297 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Mulks, Florian |
Formula: | C3H6O |
Calculation type: | Single point |
Method: | DFT ( DSD-BLYP ) |
Multiplicity | 2 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C2 | 1.510133 |
C1 | H5 | 1.092632 |
C1 | H6 | 1.091114 |
C1 | H7 | 1.087343 |
C2 | C3 | 1.509950 |
C2 | O4 | 1.203049 |
C3 | H9 | 1.092647 |
C3 | H8 | 1.091278 |
C3 | H10 | 1.087324 |
Value | Units | |
---|---|---|
Total Energy | -192.55149893 | Eh |
Nuclear Repulsion | 119.81332663 | Eh |
Electronic Energy | -312.36482556 | Eh |
One Electron Energy | -505.82721562 | Eh |
Two Electron Energy | 193.46239006 | Eh |
Potential Energy | -385.08680524 | Eh |
Kinetic Energy | 192.53530632 | Eh |
Virial Ratio | 2.00008410 | |
MP2 Energy | -192.9517924 | Eh |
Dispersion correction | -0.003471230 | Eh |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.60249 | 0.49205 | -0.11043 |
y | 3.86856 | -3.17002 | 0.69855 |
z | -3.31708 | 2.73517 | -0.58191 |
μ [Debye] | 2.32792 |
Total Energy | -192.55149893 | Eh |
Final Single Point Energy | -192.95526364 | |
Nuclear Repulsion | 119.81332663 | Eh |
<S^2> | 0.762 | (expected value: 0.75) |
MP2 Energy | -192.9517924 | Eh |
Dispersion correction | -0.003471230 | Eh |