GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-00-lpdoh2 9d-mejohnphos-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/530 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.010919 |
| Pd1 | P11 | 2.217466 |
| Pd1 | O2 | 2.080370 |
| Pd1 | O9 | 2.114124 |
| O2 | H3 | 0.980481 |
| O2 | Pd6 | 2.117744 |
| O4 | H5 | 0.979429 |
| Pd6 | O7 | 2.009565 |
| Pd6 | O9 | 2.072206 |
| Pd6 | P12 | 2.213868 |
| O7 | H8 | 0.978977 |
| O9 | H10 | 0.979070 |
| P11 | C35 | 1.835823 |
| P11 | C13 | 1.845890 |
| P11 | C34 | 1.840743 |
| P12 | C57 | 1.840472 |
| P12 | C36 | 1.844507 |
| P12 | C58 | 1.835787 |
| C13 | C32 | 1.410315 |
| C13 | C14 | 1.423261 |
| C14 | C15 | 1.409411 |
| C14 | C21 | 1.492152 |
| C15 | H16 | 1.100707 |
| C15 | C17 | 1.401703 |
| C17 | H18 | 1.100542 |
| C17 | C19 | 1.401301 |
| C19 | H20 | 1.100412 |
| C19 | C32 | 1.402113 |
| C21 | C30 | 1.411260 |
| C21 | C22 | 1.410858 |
| C22 | C23 | 1.404678 |
| C22 | H29 | 1.101243 |
| C23 | H24 | 1.100888 |
| C23 | C25 | 1.404662 |
| C25 | H26 | 1.099380 |
| C25 | C27 | 1.403910 |
| C27 | C30 | 1.402722 |
| C27 | H28 | 1.099417 |
| C30 | H31 | 1.100272 |
| C32 | H33 | 1.098207 |
| C34 | H68 | 1.105583 |
| C34 | H69 | 1.107077 |
| C34 | H67 | 1.107925 |
| C35 | H66 | 1.107055 |
| C35 | H64 | 1.106499 |
| C35 | H65 | 1.108023 |
| C36 | C55 | 1.412661 |
| C36 | C37 | 1.423883 |
| C37 | C49 | 1.411173 |
| C37 | C38 | 1.490947 |
| C38 | C39 | 1.411434 |
| C38 | C47 | 1.410509 |
| C39 | H40 | 1.100476 |
| C39 | C41 | 1.404857 |
| C41 | C43 | 1.406065 |
| C41 | H42 | 1.108664 |
| C43 | H44 | 1.100899 |
| C43 | C45 | 1.404534 |
| C45 | H46 | 1.100991 |
| C45 | C47 | 1.403743 |
| C47 | H48 | 1.101090 |
| C49 | H50 | 1.100711 |
| C49 | C51 | 1.400796 |
| C51 | H52 | 1.100499 |
| C51 | C53 | 1.401749 |
| C53 | H54 | 1.100363 |
| C53 | C55 | 1.400983 |
| C55 | H56 | 1.097453 |
| C57 | H60 | 1.103959 |
| C57 | H59 | 1.107885 |
| C57 | H61 | 1.107564 |
| C58 | H63 | 1.107245 |
| C58 | H62 | 1.107798 |
| C58 | H70 | 1.106427 |
Solvation input
| CPCM Dielectric | -0.01990313Eh |
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 | -2321.41508121 | Eh |
| Nuclear Repulsion | 5264.37309742 | Eh |
| Electronic Energy | -7585.78817863 | Eh |
| One Electron Energy | -13776.35056437 | Eh |
| Two Electron Energy | 6190.56238574 | Eh |
| Potential Energy | -4477.31700980 | Eh |
| Kinetic Energy | 2155.90192859 | Eh |
| Virial Ratio | 2.07677212 | |
| MP2 Energy | -2324.67138146 | Eh |
| Dispersion correction | -0.075831268 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.27190 | 2.28288 | 0.01098 |
| y | -53.21805 | 52.95376 | -0.26429 |
| z | -192.64508 | 191.97736 | -0.66772 |
| μ [Debye] | 1.82553 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2321.41508121 | Eh |
| CPCM Dielectric | -0.01990313 | Eh |
| Nuclear Repulsion | 5264.37309742 | Eh |
| MP2 Energy | -2324.67138146 | Eh |
| Dispersion correction | -0.075831268 | Eh |
Report data
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