GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-16-t2-h2o 9b-cptjohnphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/604 |
| 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 | 2.147097 |
| Pd1 | C12 | 2.018982 |
| Pd1 | O2 | 1.993521 |
| Pd1 | P31 | 2.401564 |
| O2 | H3 | 0.978038 |
| O4 | H6 | 0.987313 |
| O4 | H5 | 0.975026 |
| O7 | B9 | 1.390576 |
| O7 | H8 | 1.014645 |
| B9 | O10 | 1.372362 |
| B9 | O11 | 1.366842 |
| O10 | H29 | 0.973574 |
| O11 | H30 | 0.986400 |
| C12 | C13 | 1.394978 |
| C12 | C14 | 1.431661 |
| C13 | C17 | 1.429389 |
| C13 | H24 | 1.103737 |
| C14 | H22 | 1.101145 |
| C14 | C15 | 1.387455 |
| C15 | H23 | 1.102726 |
| C15 | C16 | 1.426052 |
| C16 | C21 | 1.425249 |
| C16 | C17 | 1.442584 |
| C17 | C18 | 1.426249 |
| C18 | C19 | 1.387488 |
| C18 | H27 | 1.101639 |
| C19 | C20 | 1.421442 |
| C19 | H28 | 1.100876 |
| C20 | C21 | 1.387662 |
| C20 | H25 | 1.100691 |
| C21 | H26 | 1.101796 |
| P31 | C53 | 1.880093 |
| P31 | C67 | 1.865011 |
| P31 | C32 | 1.856490 |
| C32 | C33 | 1.426574 |
| C32 | C51 | 1.412608 |
| C33 | C45 | 1.413347 |
| C33 | C34 | 1.493243 |
| C34 | C35 | 1.412877 |
| C34 | C43 | 1.413391 |
| C35 | C37 | 1.403750 |
| C35 | H36 | 1.101095 |
| C37 | H38 | 1.100687 |
| C37 | C39 | 1.409387 |
| C39 | H40 | 1.101679 |
| C39 | C41 | 1.405956 |
| C41 | H42 | 1.100455 |
| C41 | C43 | 1.404822 |
| C43 | H44 | 1.103862 |
| C45 | C47 | 1.400001 |
| C45 | H46 | 1.100615 |
| C47 | H48 | 1.100470 |
| C47 | C49 | 1.400761 |
| C49 | H50 | 1.100436 |
| C49 | C51 | 1.401095 |
| C51 | H52 | 1.098112 |
| C53 | C64 | 1.553102 |
| C53 | H54 | 1.109149 |
| C53 | C55 | 1.559409 |
| C55 | C57 | 1.542150 |
| C55 | H56 | 1.105392 |
| C55 | H63 | 1.106910 |
| C57 | C59 | 1.534436 |
| C57 | H62 | 1.109203 |
| C57 | H58 | 1.111323 |
| C59 | H61 | 1.110776 |
| C59 | C64 | 1.535152 |
| C59 | H60 | 1.108746 |
| C64 | H65 | 1.111030 |
| C64 | H66 | 1.108208 |
| C67 | H68 | 1.109789 |
| C67 | C69 | 1.559810 |
| C67 | C78 | 1.562738 |
| C69 | C71 | 1.538991 |
| C69 | H77 | 1.110254 |
| C69 | H70 | 1.107655 |
| C71 | H72 | 1.112706 |
| C71 | H76 | 1.108634 |
| C71 | C73 | 1.532502 |
| C73 | H75 | 1.112450 |
| C73 | H74 | 1.108570 |
| C73 | C78 | 1.536354 |
| C78 | H79 | 1.109848 |
| C78 | H80 | 1.109728 |
Solvation input
| CPCM Dielectric | -0.01854503Eh |
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 | -2108.32121947 | Eh |
| Nuclear Repulsion | 5556.70430616 | Eh |
| Electronic Energy | -7665.02552563 | Eh |
| One Electron Energy | -14004.62676372 | Eh |
| Two Electron Energy | 6339.60123808 | Eh |
| Potential Energy | -4130.12488763 | Eh |
| Kinetic Energy | 2021.80366816 | Eh |
| Virial Ratio | 2.04279226 | |
| MP2 Energy | -2111.65911432 | Eh |
| Dispersion correction | -0.077488301 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.45619 | -48.65265 | 1.80354 |
| y | 10.27093 | -9.61305 | 0.65788 |
| z | 11.09851 | -9.46272 | 1.63579 |
| μ [Debye] | 6.41086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2108.32121947 | Eh |
| CPCM Dielectric | -0.01854503 | Eh |
| Nuclear Repulsion | 5556.70430616 | Eh |
| MP2 Energy | -2111.65911432 | Eh |
| Dispersion correction | -0.077488301 | Eh |
Report data
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