GENERAL INFO
| Title: | /Gas-phase/CCSDT-F12 H2CO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477119 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | CH2O |
| Calculation type: | Geometry optimization |
| Method: | CCSD(T)-F12 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O2 | 1.208016 |
| C1 | H3 | 1.118884 |
| C1 | H4 | 1.118886 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -113.91274497 | Eh |
| Nuclear Repulsion | 31.13812036 | Eh |
| Electronic Energy | -145.05086533 | Eh |
| One Electron Energy | -217.05586205 | Eh |
| Two Electron Energy | 72.00499672 | Eh |
| Potential Energy | -227.55724035 | Eh |
| Kinetic Energy | 113.64449538 | Eh |
| Virial Ratio | 2.00236043 | |
| T1 diagnostic | 0.015799251 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.23718 | 1.34630 | -0.89088 |
| y | 0.11742 | -0.07065 | 0.04677 |
| z | 0.00001 | -0.00001 | 0.00000 |
| μ [Debye] | 2.26755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -113.91274497 | Eh |
| Final Single Point Energy | -114.3733057 | Eh |
| Nuclear Repulsion | 31.13812036 | Eh |
Report data
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