GENERAL INFO
| Title: | /9h-pme3/9h-pme3-00-lpdoh2 9h-pme3-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/300 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C6H22O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.991815 |
| Pd1 | P24 | 2.208195 |
| Pd1 | O2 | 2.086652 |
| Pd1 | O9 | 2.128176 |
| O2 | H3 | 0.978831 |
| O2 | Pd6 | 2.112403 |
| O4 | H5 | 0.978450 |
| Pd6 | O7 | 2.000637 |
| Pd6 | O9 | 2.086285 |
| Pd6 | P11 | 2.206050 |
| O7 | H8 | 0.979184 |
| O9 | H10 | 0.979675 |
| P11 | C20 | 1.833189 |
| P11 | C16 | 1.835677 |
| P11 | C12 | 1.835580 |
| C12 | H14 | 1.107149 |
| C12 | H13 | 1.107062 |
| C12 | H15 | 1.109006 |
| C16 | H17 | 1.106809 |
| C16 | H19 | 1.106928 |
| C16 | H18 | 1.108803 |
| C20 | H23 | 1.106975 |
| C20 | H22 | 1.108870 |
| C20 | H21 | 1.107774 |
| P24 | C29 | 1.839275 |
| P24 | C33 | 1.831721 |
| P24 | C25 | 1.833368 |
| C25 | H26 | 1.107623 |
| C25 | H27 | 1.109104 |
| C25 | H28 | 1.106994 |
| C29 | H31 | 1.108994 |
| C29 | H30 | 1.107887 |
| C29 | H32 | 1.107422 |
| C33 | H34 | 1.108787 |
| C33 | H36 | 1.108343 |
| C33 | H35 | 1.107053 |
Solvation input
| CPCM Dielectric | -0.01437030Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.45611697 | Eh |
| Nuclear Repulsion | 1697.34822188 | Eh |
| Electronic Energy | -3175.80433885 | Eh |
| One Electron Energy | -5522.30016911 | Eh |
| Two Electron Energy | 2346.49583026 | Eh |
| Potential Energy | -2795.13392761 | Eh |
| Kinetic Energy | 1316.67781064 | Eh |
| Virial Ratio | 2.12286856 | |
| MP2 Energy | -1480.17865555 | Eh |
| Dispersion correction | -0.030784146 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.94947 | 1.28679 | 0.33731 |
| y | 2.19034 | -2.51774 | -0.32741 |
| z | 49.76660 | -49.45400 | 0.31260 |
| μ [Debye] | 1.43493 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.45611697 | Eh |
| CPCM Dielectric | -0.0143703 | Eh |
| Nuclear Repulsion | 1697.34822188 | Eh |
| MP2 Energy | -1480.17865555 | Eh |
| Dispersion correction | -0.030784146 | Eh |
Report data
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