GENERAL INFO
| Title: | H2O_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261452 |
| 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 | 0.959142 |
| O1 | H2 | 0.959141 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -76.47670261 | Eh |
| Nuclear Repulsion | 9.15717607 | Eh |
| Electronic Energy | -85.63387869 | Eh |
| One Electron Energy | -123.02545016 | Eh |
| Two Electron Energy | 37.39157147 | Eh |
| Potential Energy | -152.67614826 | Eh |
| Kinetic Energy | 76.19944565 | Eh |
| Virial Ratio | 2.00363857 | |
| 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 | 0.52805 | -0.11058 | 0.41747 |
| y | 0.72154 | -0.15110 | 0.57044 |
| z | 0.38512 | -0.08065 | 0.30447 |
| μ [Debye] | 1.95633 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 3.37675 | -7.06726 | -0.18380 |
| yy | -0.35477 | .91671 | 2.46627 |
| zz | -6.70365 | 0.54240 | 0.74116 |
| xy | 0.39558 | 0.33366 | -5.74167 |
| xz | 0.81 | -0.56 | -0.05 |
| yz | -1.10492 | 0.43097 | 9 |
| 1/3 trace | 1.007877 |
| Anisotropy | 18.636927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -76.47670261 | Eh |
| Final Single Point Energy | -76.47778217 | |
| Nuclear Repulsion | 9.15717607 | Eh |
| Zero point vibrational energy | 0.02156811 | Eh |
| Dispersion correction | -0.000569739 | Eh |
| Total enthalpy | -76.45210537 | Eh |
| Final Gibbs free energy | -76.47350199 | Eh |
Report data
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