GENERAL INFO
| Title: | H2O_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280338 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | H2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.959141 |
| O1 | H2 | 0.959141 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -76.47711764 | Eh |
| Nuclear Repulsion | 9.12381612 | Eh |
| Electronic Energy | -85.60093376 | Eh |
| One Electron Energy | -122.95838523 | Eh |
| Two Electron Energy | 37.35745147 | Eh |
| Potential Energy | -152.66804715 | Eh |
| Kinetic Energy | 76.19092951 | Eh |
| Virial Ratio | 2.00375620 | |
| Dispersion correction | -0.000569739 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.28767 | 0.06024 | -0.22743 |
| y | 0.93006 | -0.19477 | 0.73529 |
| z | 0.00056 | -0.00012 | 0.00045 |
| μ [Debye] | 1.95632 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 0.17889 | -5.66733 | -0.95534 |
| yy | -0.29549 | .00077 | 1.86993 |
| zz | -6.48735 | -0.29549 | 0.95535 |
| xy | 0.00058 | 4.12785 | -7.35788 |
| xz | 0.00 | -0.00 | 1.00 |
| yz | -0.57837 | 0.28047 | 0 |
| 1/3 trace | 0.623313 |
| Anisotropy | 13.101522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -76.47711764 | Eh |
| Final Single Point Energy | -76.4777822 | |
| Nuclear Repulsion | 9.12381612 | Eh |
| Zero point vibrational energy | 0.02156816 | Eh |
| Dispersion correction | -0.000569739 | Eh |
| Total enthalpy | -76.45265289 | Eh |
| Final Gibbs free energy | -76.47407807 | Eh |
Report data
This HTML file
