GENERAL INFO
| Title: | acetone_opt+1e+1e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315299 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C3H6O |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.520086 |
| C1 | H6 | 1.113742 |
| C1 | H7 | 1.098356 |
| C1 | H5 | 1.096806 |
| C2 | C4 | 1.519895 |
| C2 | O3 | 1.287480 |
| C4 | H8 | 1.113602 |
| C4 | H9 | 1.098316 |
| C4 | H10 | 1.096734 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -192.31998905 | Eh |
| Nuclear Repulsion | 117.28615053 | Eh |
| Electronic Energy | -309.60613957 | Eh |
| One Electron Energy | -504.97505642 | Eh |
| Two Electron Energy | 195.36891685 | Eh |
| Potential Energy | -384.44832524 | Eh |
| Kinetic Energy | 192.12833620 | Eh |
| Virial Ratio | 2.00099753 | |
| MP2 Energy | -192.75831534 | Eh |
| Dispersion correction | -0.003432538 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.81149 | 1.09954 | 0.28805 |
| y | -5.02086 | 6.65536 | 1.63450 |
| z | -1.17474 | 0.53893 | -0.63580 |
| μ [Debye] | 4.51754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -192.31998905 | Eh |
| Final Single Point Energy | -192.76174788 | |
| Nuclear Repulsion | 117.28615053 | Eh |
| MP2 Energy | -192.75831534 | Eh |
| Dispersion correction | -0.003432538 | Eh |
Report data
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