GENERAL INFO
| Title: | CH2_revDSD-PBEP86-D4_2021_def2-TZVP__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469604 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Single point |
| Method: | DFT ( revDSD-PBEP86-D4/2021 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.075576 |
| C1 | H3 | 1.075542 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -39.02205178859293 | Eh |
| Nuclear Repulsion | 6.17178507103771 | Eh |
| Electronic Energy | -45.19383505700081 | Eh |
| One Electron Energy | -63.96114103166094 | Eh |
| Two Electron Energy | 18.76730597466013 | Eh |
| Potential Energy | -77.95897163409008 | Eh |
| Kinetic Energy | 38.93691984549714 | Eh |
| Virial Ratio | 2.00218640671716 | |
| MP2 Energy | -39.09110474 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.238919430 | -0.152610345 | 0.086309085 |
| y | 0.172560732 | -0.110189503 | 0.062371229 |
| z | -0.615400117 | 0.393133299 | -0.222266819 |
| μ [Debye] | 0.626448624 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -39.02205179 | Eh |
| Dispersion correction | -0.00026547 | Eh |
| Final Single Point Energy | -39.09137021 | Eh |
| Nuclear Repulsion | 6.17178507 | Eh |
| <S^2> | 2.012 | (expected value: 2) |
| MP2 Energy | -39.09110474 | Eh |
Report data
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