GENERAL INFO
| Title: | CH2_c-1_m2_53350282_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471755 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.132601 |
| C1 | H3 | 1.132658 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -39.01671450 | Eh |
| Nuclear Repulsion | 6.17793459 | Eh |
| Electronic Energy | -45.19464909 | Eh |
| One Electron Energy | -66.83189455 | Eh |
| Two Electron Energy | 21.63724546 | Eh |
| Potential Energy | -77.92514243 | Eh |
| Kinetic Energy | 38.90842793 | Eh |
| Virial Ratio | 2.00278311 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.41326 | -0.17195 | 0.24131 |
| y | 0.29873 | -0.12431 | 0.17442 |
| z | -1.06535 | 0.44363 | -0.62172 |
| μ [Debye] | 1.75217 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -39.0167145 | Eh |
| Dispersion correction | -0.00028475 | Eh |
| Final Single Point Energy | -39.04644579 | Eh |
| Nuclear Repulsion | 6.17793459 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
Report data
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