GENERAL INFO
| Title: | C_1_P_1_1_O_P_1_1_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486917 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH2O |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.195267 |
| C1 | H4 | 1.104464 |
| C1 | H3 | 1.104393 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -114.25813604 | Eh |
| Nuclear Repulsion | 31.47739266 | Eh |
| Electronic Energy | -145.73552870 | Eh |
| One Electron Energy | -217.79019695 | Eh |
| Two Electron Energy | 72.05466825 | Eh |
| Potential Energy | -227.78382072 | Eh |
| Kinetic Energy | 113.52568468 | Eh |
| Virial Ratio | 2.00645186 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.19543 | 1.29600 | -0.89943 |
| y | 0.06727 | -0.03977 | 0.02750 |
| z | 0.36943 | -0.21805 | 0.15139 |
| μ [Debye] | 2.31939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -114.25813604 | Eh |
| Dispersion correction | -0.00060123 | Eh |
| Final Single Point Energy | -114.25104712 | Eh |
| Nuclear Repulsion | 31.47739266 | Eh |
Report data
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