GENERAL INFO
| Title: | acetone_opt+1e-1e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315300 |
| 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 | 0 |
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 | -192.59770748 | Eh |
| Nuclear Repulsion | 117.28615053 | Eh |
| Electronic Energy | -309.88385801 | Eh |
| One Electron Energy | -493.03274720 | Eh |
| Two Electron Energy | 183.14888920 | Eh |
| Potential Energy | -384.28264683 | Eh |
| Kinetic Energy | 191.68493935 | Eh |
| Virial Ratio | 2.00476181 | |
| MP2 Energy | -192.99541812 | Eh |
| Dispersion correction | -0.003432538 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.81149 | 0.61019 | -0.20130 |
| y | -5.02086 | 3.75167 | -1.26919 |
| z | -1.17474 | 0.69667 | -0.47807 |
| μ [Debye] | 3.48505 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -192.59770748 | Eh |
| Final Single Point Energy | -192.99885066 | |
| Nuclear Repulsion | 117.28615053 | Eh |
| MP2 Energy | -192.99541812 | Eh |
| Dispersion correction | -0.003432538 | Eh |
Report data
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