GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-06-c2-h2o 9a-cbujohnphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/676 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.176573 |
| Pd1 | O7 | 2.207884 |
| Pd1 | P31 | 2.221055 |
| Pd1 | C12 | 1.975140 |
| O2 | H3 | 0.974595 |
| O2 | B4 | 1.533182 |
| B4 | O7 | 1.523224 |
| B4 | O6 | 1.455548 |
| B4 | O5 | 1.438896 |
| O5 | H29 | 0.971975 |
| O6 | H30 | 0.973776 |
| O7 | H8 | 0.979269 |
| O9 | H10 | 0.999748 |
| O9 | H11 | 0.973488 |
| C12 | C14 | 1.430657 |
| C12 | C13 | 1.391819 |
| C13 | C17 | 1.428466 |
| C13 | H24 | 1.101223 |
| C14 | H22 | 1.100881 |
| C14 | C15 | 1.387105 |
| C15 | C16 | 1.427240 |
| C15 | H23 | 1.102344 |
| C16 | C17 | 1.442978 |
| C16 | C21 | 1.425207 |
| C17 | C18 | 1.426441 |
| C18 | C19 | 1.387465 |
| C18 | H27 | 1.101883 |
| C19 | C20 | 1.421511 |
| C19 | H28 | 1.100916 |
| C20 | H25 | 1.100670 |
| C20 | C21 | 1.387886 |
| C21 | H26 | 1.101665 |
| P31 | C32 | 1.844881 |
| P31 | C53 | 1.854003 |
| P31 | C64 | 1.853329 |
| C32 | C33 | 1.424571 |
| C32 | C51 | 1.411160 |
| C33 | C40 | 1.496802 |
| C33 | C34 | 1.409399 |
| C34 | C36 | 1.402320 |
| C34 | H35 | 1.100659 |
| C36 | C38 | 1.401161 |
| C36 | H37 | 1.100467 |
| C38 | C51 | 1.401946 |
| C38 | H39 | 1.100337 |
| C40 | C41 | 1.413581 |
| C40 | C49 | 1.409325 |
| C41 | C42 | 1.402311 |
| C41 | H48 | 1.099399 |
| C42 | H43 | 1.100299 |
| C42 | C44 | 1.404297 |
| C44 | H45 | 1.098858 |
| C44 | C46 | 1.404637 |
| C46 | H47 | 1.100648 |
| C46 | C49 | 1.406208 |
| C49 | H50 | 1.100680 |
| C51 | H52 | 1.098047 |
| C53 | C54 | 1.556311 |
| C53 | C60 | 1.558503 |
| C53 | H63 | 1.105789 |
| C54 | C56 | 1.552862 |
| C54 | H55 | 1.109741 |
| C54 | H59 | 1.108263 |
| C56 | C60 | 1.552915 |
| C56 | H58 | 1.107603 |
| C56 | H57 | 1.108239 |
| C60 | H62 | 1.106864 |
| C60 | H61 | 1.107295 |
| C64 | C71 | 1.561063 |
| C64 | C65 | 1.559719 |
| C64 | H74 | 1.110111 |
| C65 | H66 | 1.104186 |
| C65 | H70 | 1.108396 |
| C65 | C67 | 1.550863 |
| C67 | C71 | 1.550129 |
| C67 | H69 | 1.108358 |
| C67 | H68 | 1.107016 |
| C71 | H72 | 1.109790 |
| C71 | H73 | 1.108014 |
Solvation input
| CPCM Dielectric | -0.01735158Eh |
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 | -2029.94491839 | Eh |
| Nuclear Repulsion | 5206.50052299 | Eh |
| Electronic Energy | -7236.44544139 | Eh |
| One Electron Energy | -13200.77008082 | Eh |
| Two Electron Energy | 5964.32463943 | Eh |
| Potential Energy | -3973.77890887 | Eh |
| Kinetic Energy | 1943.83399048 | Eh |
| Virial Ratio | 2.04429953 | |
| MP2 Energy | -2033.12496624 | Eh |
| Dispersion correction | -0.074447843 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.30152 | 39.73999 | 0.43847 |
| y | -75.43526 | 73.03056 | -2.40470 |
| z | -8.41945 | 8.83432 | 0.41487 |
| μ [Debye] | 6.30190 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2029.94491839 | Eh |
| CPCM Dielectric | -0.01735158 | Eh |
| Nuclear Repulsion | 5206.50052299 | Eh |
| MP2 Energy | -2033.12496624 | Eh |
| Dispersion correction | -0.074447843 | Eh |
Report data
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