GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-05-c2 9b-cptjohnphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/626 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.160730 |
| Pd1 | C9 | 1.985430 |
| Pd1 | O7 | 2.197882 |
| Pd1 | P28 | 2.248949 |
| O2 | H3 | 0.976593 |
| O2 | B4 | 1.554754 |
| B4 | O5 | 1.434478 |
| B4 | O7 | 1.526828 |
| B4 | O6 | 1.443012 |
| O5 | H27 | 0.971668 |
| O6 | H26 | 0.971921 |
| O7 | H8 | 0.980608 |
| C9 | C10 | 1.392333 |
| C9 | C11 | 1.432260 |
| C10 | C14 | 1.428088 |
| C10 | H21 | 1.100136 |
| C11 | H19 | 1.101255 |
| C11 | C12 | 1.388479 |
| C12 | C13 | 1.425713 |
| C12 | H20 | 1.102009 |
| C13 | C18 | 1.425163 |
| C13 | C14 | 1.442423 |
| C14 | C15 | 1.426496 |
| C15 | C16 | 1.387399 |
| C15 | H24 | 1.101771 |
| C16 | H25 | 1.100800 |
| C16 | C17 | 1.421624 |
| C17 | C18 | 1.387583 |
| C17 | H22 | 1.100567 |
| C18 | H23 | 1.101566 |
| P28 | C50 | 1.868148 |
| P28 | C29 | 1.866321 |
| P28 | C64 | 1.859037 |
| C29 | C48 | 1.414541 |
| C29 | C30 | 1.423046 |
| C30 | C31 | 1.415941 |
| C30 | C37 | 1.487097 |
| C31 | C33 | 1.397712 |
| C31 | H32 | 1.100394 |
| C33 | C35 | 1.402461 |
| C33 | H34 | 1.100442 |
| C35 | H36 | 1.100338 |
| C35 | C48 | 1.399068 |
| C37 | C38 | 1.411047 |
| C37 | C46 | 1.414474 |
| C38 | C40 | 1.404480 |
| C38 | H39 | 1.099605 |
| C40 | C42 | 1.401391 |
| C40 | H41 | 1.100124 |
| C42 | H43 | 1.099537 |
| C42 | C44 | 1.403631 |
| C44 | C46 | 1.403558 |
| C44 | H45 | 1.099264 |
| C46 | H47 | 1.101216 |
| C48 | H49 | 1.100546 |
| C50 | H51 | 1.110571 |
| C50 | C61 | 1.549741 |
| C50 | C52 | 1.564202 |
| C52 | H60 | 1.106958 |
| C52 | H53 | 1.108557 |
| C52 | C54 | 1.543296 |
| C54 | H55 | 1.108532 |
| C54 | H59 | 1.110356 |
| C54 | C56 | 1.534082 |
| C56 | H57 | 1.112751 |
| C56 | C61 | 1.535014 |
| C56 | H58 | 1.108838 |
| C61 | H62 | 1.107381 |
| C61 | H63 | 1.111964 |
| C64 | H65 | 1.110968 |
| C64 | C66 | 1.558187 |
| C64 | C75 | 1.543955 |
| C66 | H67 | 1.108620 |
| C66 | C68 | 1.548748 |
| C66 | H74 | 1.104957 |
| C68 | H69 | 1.108038 |
| C68 | H73 | 1.108317 |
| C68 | C70 | 1.537794 |
| C70 | H71 | 1.112183 |
| C70 | H72 | 1.108557 |
| C70 | C75 | 1.535059 |
| C75 | H76 | 1.108176 |
| C75 | H77 | 1.108121 |
Solvation input
| CPCM Dielectric | -0.01773174Eh |
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 | -2032.09457786 | Eh |
| Nuclear Repulsion | 5358.29392657 | Eh |
| Electronic Energy | -7390.38850444 | Eh |
| One Electron Energy | -13503.08001833 | Eh |
| Two Electron Energy | 6112.69151389 | Eh |
| Potential Energy | -3977.87525092 | Eh |
| Kinetic Energy | 1945.78067306 | Eh |
| Virial Ratio | 2.04435952 | |
| MP2 Energy | -2035.31463595 | Eh |
| Dispersion correction | -0.077420993 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.49712 | 16.99545 | 0.49833 |
| y | 77.34714 | -74.90749 | 2.43965 |
| z | -14.10669 | 13.71913 | -0.38756 |
| μ [Debye] | 6.40535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.09457786 | Eh |
| CPCM Dielectric | -0.01773174 | Eh |
| Nuclear Repulsion | 5358.29392657 | Eh |
| MP2 Energy | -2035.31463595 | Eh |
| Dispersion correction | -0.077420993 | Eh |
Report data
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