GENERAL INFO
| Title: | /9h-pme3/9h-pme3-43-t3-lig 9h-pme3-43-t3-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/248 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H28O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P23 | 2.347792 |
| Pd1 | O4 | 2.179404 |
| Pd1 | O2 | 1.990108 |
| Pd1 | C6 | 2.025059 |
| O2 | H3 | 0.977007 |
| O4 | H5 | 1.019609 |
| O4 | H49 | 0.981607 |
| C6 | C8 | 1.433526 |
| C6 | C7 | 1.397242 |
| C7 | C11 | 1.427939 |
| C7 | H18 | 1.103496 |
| C8 | C9 | 1.389489 |
| C8 | H16 | 1.106459 |
| C9 | H17 | 1.102560 |
| C9 | C10 | 1.425215 |
| C10 | C11 | 1.443966 |
| C10 | C15 | 1.425827 |
| C11 | C12 | 1.427278 |
| C12 | C13 | 1.387074 |
| C12 | H21 | 1.101695 |
| C13 | C14 | 1.422212 |
| C13 | H22 | 1.100967 |
| C14 | H19 | 1.100696 |
| C14 | C15 | 1.387289 |
| C15 | H20 | 1.101794 |
| P23 | C24 | 1.839863 |
| P23 | C25 | 1.845647 |
| P23 | C26 | 1.839347 |
| C24 | H39 | 1.107490 |
| C24 | H37 | 1.109320 |
| C24 | H38 | 1.107814 |
| C25 | H36 | 1.108114 |
| C25 | H34 | 1.109279 |
| C25 | H35 | 1.107647 |
| C26 | H32 | 1.107529 |
| C26 | H31 | 1.108947 |
| C26 | H33 | 1.108222 |
| P27 | C29 | 1.849566 |
| P27 | C28 | 1.855700 |
| P27 | C30 | 1.849210 |
| C28 | H43 | 1.108198 |
| C28 | H45 | 1.108252 |
| C28 | H44 | 1.110089 |
| C29 | H48 | 1.109383 |
| C29 | H46 | 1.108442 |
| C29 | H47 | 1.109742 |
| C30 | H42 | 1.109760 |
| C30 | H40 | 1.108020 |
| C30 | H41 | 1.107758 |
Solvation input
| CPCM Dielectric | -0.01331273Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.26185079 | Eh |
| Nuclear Repulsion | 2284.91127521 | Eh |
| Electronic Energy | -3869.17312600 | Eh |
| One Electron Energy | -6773.84260573 | Eh |
| Two Electron Energy | 2904.66947973 | Eh |
| Potential Energy | -3084.98777670 | Eh |
| Kinetic Energy | 1500.72592590 | Eh |
| Virial Ratio | 2.05566368 | |
| MP2 Energy | -1586.16841501 | Eh |
| Dispersion correction | -0.040755772 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.80994 | -57.46825 | -1.65831 |
| y | 66.43372 | -65.67832 | 0.75540 |
| z | -39.64446 | 37.83178 | -1.81267 |
| μ [Debye] | 6.53316 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.26185079 | Eh |
| CPCM Dielectric | -0.01331273 | Eh |
| Nuclear Repulsion | 2284.91127521 | Eh |
| MP2 Energy | -1586.16841501 | Eh |
| Dispersion correction | -0.040755772 | Eh |
Report data
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