GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-06-c2-h2o/9b-cptjohnphos-06-c2-h2o-orcasp 9b-cptjohnphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3160 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.212084 |
| Pd1 | O2 | 2.179774 |
| Pd1 | P31 | 2.224525 |
| Pd1 | C12 | 1.975446 |
| O2 | B4 | 1.532330 |
| O2 | H3 | 0.974955 |
| B4 | O7 | 1.523299 |
| B4 | O5 | 1.438464 |
| B4 | O6 | 1.455484 |
| O5 | H29 | 0.971958 |
| O6 | H30 | 0.973602 |
| O7 | H8 | 0.979638 |
| O9 | H11 | 0.999683 |
| O9 | H10 | 0.973379 |
| C12 | C13 | 1.391120 |
| C12 | C14 | 1.431476 |
| C13 | C17 | 1.428656 |
| C13 | H24 | 1.101689 |
| C14 | H22 | 1.100709 |
| C14 | C15 | 1.386993 |
| C15 | H23 | 1.102284 |
| C15 | C16 | 1.427060 |
| C16 | C17 | 1.442886 |
| C16 | C21 | 1.425033 |
| C17 | C18 | 1.426435 |
| C18 | H27 | 1.101967 |
| C18 | C19 | 1.387615 |
| C19 | C20 | 1.421372 |
| C19 | H28 | 1.100920 |
| C20 | H25 | 1.100681 |
| C20 | C21 | 1.388015 |
| C21 | H26 | 1.101670 |
| P31 | C67 | 1.863803 |
| P31 | C53 | 1.866588 |
| P31 | C32 | 1.850063 |
| C32 | C51 | 1.411691 |
| C32 | C33 | 1.424233 |
| C33 | C34 | 1.410302 |
| C33 | C40 | 1.496906 |
| C34 | C36 | 1.401540 |
| C34 | H35 | 1.100633 |
| C36 | C38 | 1.401319 |
| C36 | H37 | 1.100450 |
| C38 | C51 | 1.401391 |
| C38 | H39 | 1.100358 |
| C40 | C49 | 1.409711 |
| C40 | C41 | 1.413283 |
| C41 | H48 | 1.099313 |
| C41 | C42 | 1.402571 |
| C42 | C44 | 1.404058 |
| C42 | H43 | 1.100750 |
| C44 | H45 | 1.098554 |
| C44 | C46 | 1.404654 |
| C46 | H47 | 1.100718 |
| C46 | C49 | 1.406301 |
| C49 | H50 | 1.100818 |
| C51 | H52 | 1.097764 |
| C53 | C55 | 1.562331 |
| C53 | C64 | 1.551572 |
| C53 | H54 | 1.106986 |
| C55 | C57 | 1.538423 |
| C55 | H63 | 1.106422 |
| C55 | H56 | 1.107485 |
| C57 | H62 | 1.112379 |
| C57 | C59 | 1.535296 |
| C57 | H58 | 1.108375 |
| C59 | H61 | 1.108932 |
| C59 | C64 | 1.537894 |
| C59 | H60 | 1.111891 |
| C64 | H65 | 1.107774 |
| C64 | H66 | 1.111443 |
| C67 | H68 | 1.110846 |
| C67 | C69 | 1.555085 |
| C67 | C78 | 1.566584 |
| C69 | H70 | 1.107161 |
| C69 | H77 | 1.111762 |
| C69 | C71 | 1.535577 |
| C71 | H76 | 1.108609 |
| C71 | H72 | 1.112911 |
| C71 | C73 | 1.532259 |
| C73 | H74 | 1.108348 |
| C73 | C78 | 1.540103 |
| C73 | H75 | 1.108087 |
| C78 | H79 | 1.109918 |
| C78 | H80 | 1.105404 |
Solvation input
| CPCM Dielectric | -0.01744156Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2108.35697321 | Eh |
| Nuclear Repulsion | 5689.03753905 | Eh |
| Electronic Energy | -7797.39451226 | Eh |
| One Electron Energy | -14269.62104596 | Eh |
| Two Electron Energy | 6472.22653370 | Eh |
| Potential Energy | -4130.23745872 | Eh |
| Kinetic Energy | 2021.88048551 | Eh |
| Virial Ratio | 2.04277033 | |
| MP2 Energy | -2111.70034453 | Eh |
| Dispersion correction | -0.080145987 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.47690 | 23.95228 | 0.47537 |
| y | 80.59054 | -78.14382 | 2.44673 |
| z | 33.58930 | -34.02820 | -0.43890 |
| μ [Debye] | 6.43285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2108.35697321 | Eh |
| CPCM Dielectric | -0.01744156 | Eh |
| Nuclear Repulsion | 5689.03753905 | Eh |
| MP2 Energy | -2111.70034453 | Eh |
| Dispersion correction | -0.080145987 | Eh |
Report data
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