GENERAL INFO
| Title: | C_1_P_1_1_O_P_1_1_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486918 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH2O |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.195266 |
| C1 | H4 | 1.104465 |
| C1 | H3 | 1.104392 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -114.23204725 | Eh |
| Nuclear Repulsion | 31.48161069 | Eh |
| Electronic Energy | -145.71365795 | Eh |
| One Electron Energy | -217.82252534 | Eh |
| Two Electron Energy | 72.10886739 | Eh |
| Potential Energy | -228.17149453 | Eh |
| Kinetic Energy | 113.93944727 | Eh |
| Virial Ratio | 2.00256803 | |
| MP2 Energy | -114.44076941 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.19543 | 1.17162 | -1.02382 |
| y | 0.06727 | -0.03597 | 0.03129 |
| z | 0.36943 | -0.19710 | 0.17233 |
| μ [Debye] | 2.64014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -114.23204725 | Eh |
| Dispersion correction | -0.00062504 | Eh |
| Final Single Point Energy | -114.44139444 | Eh |
| Nuclear Repulsion | 31.48161069 | Eh |
| MP2 Energy | -114.44076941 | Eh |
Report data
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