GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-24-t5/3m-cyjohnphos-24-t5-orcasp 3m-cyjohnphos-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4268 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.990064 |
| Pd1 | C10 | 2.011607 |
| Pd1 | O2 | 2.203407 |
| Pd1 | P31 | 2.421348 |
| O2 | B4 | 1.403797 |
| O2 | H3 | 0.982915 |
| B4 | O5 | 1.369437 |
| B4 | O6 | 1.362496 |
| O5 | H30 | 0.973279 |
| O6 | H29 | 0.983359 |
| O7 | H9 | 0.976334 |
| O7 | H8 | 0.976645 |
| C10 | C11 | 1.394099 |
| C10 | C12 | 1.434879 |
| C11 | C15 | 1.428302 |
| C11 | H22 | 1.101505 |
| C12 | H20 | 1.101938 |
| C12 | C13 | 1.390936 |
| C13 | H21 | 1.102109 |
| C13 | C14 | 1.424904 |
| C14 | C19 | 1.425943 |
| C14 | C15 | 1.443809 |
| C15 | C16 | 1.427673 |
| C16 | C17 | 1.386845 |
| C16 | H25 | 1.101415 |
| C17 | H26 | 1.100716 |
| C17 | C18 | 1.422199 |
| C18 | H23 | 1.100522 |
| C18 | C19 | 1.387070 |
| C19 | H24 | 1.101478 |
| O27 | H28 | 0.977403 |
| P31 | C53 | 1.891444 |
| P31 | C70 | 1.873734 |
| P31 | C32 | 1.863071 |
| C32 | C51 | 1.413273 |
| C32 | C33 | 1.421308 |
| C33 | C34 | 1.488717 |
| C33 | C45 | 1.415682 |
| C34 | C35 | 1.416180 |
| C34 | C43 | 1.414499 |
| C35 | H42 | 1.101352 |
| C35 | C36 | 1.406253 |
| C36 | H37 | 1.100050 |
| C36 | C38 | 1.404813 |
| C38 | H39 | 1.100647 |
| C38 | C40 | 1.404753 |
| C40 | C43 | 1.403594 |
| C40 | H41 | 1.100102 |
| C43 | H44 | 1.098895 |
| C45 | H46 | 1.100547 |
| C45 | C47 | 1.398406 |
| C47 | C49 | 1.403187 |
| C47 | H48 | 1.100470 |
| C49 | C51 | 1.399613 |
| C49 | H50 | 1.100492 |
| C51 | H52 | 1.100869 |
| C53 | H66 | 1.115174 |
| C53 | C54 | 1.544169 |
| C53 | C67 | 1.541637 |
| C54 | H64 | 1.107523 |
| C54 | C55 | 1.534299 |
| C54 | H65 | 1.112037 |
| C55 | H57 | 1.113832 |
| C55 | C58 | 1.532489 |
| C55 | H56 | 1.110125 |
| C58 | H59 | 1.110230 |
| C58 | H60 | 1.113030 |
| C58 | C61 | 1.532393 |
| C61 | H62 | 1.113767 |
| C61 | H63 | 1.110279 |
| C61 | C67 | 1.534921 |
| C67 | H68 | 1.110590 |
| C67 | H69 | 1.107488 |
| C70 | H83 | 1.114507 |
| C70 | C71 | 1.542518 |
| C70 | C84 | 1.539785 |
| C71 | C72 | 1.534197 |
| C71 | H81 | 1.111134 |
| C71 | H82 | 1.111788 |
| C72 | H74 | 1.114278 |
| C72 | H73 | 1.110450 |
| C72 | C75 | 1.533077 |
| C75 | C78 | 1.532918 |
| C75 | H76 | 1.110551 |
| C75 | H77 | 1.112263 |
| C78 | H79 | 1.114541 |
| C78 | C84 | 1.536020 |
| C78 | H80 | 1.110485 |
| C84 | H86 | 1.109610 |
| C84 | H85 | 1.111304 |
Solvation input
| CPCM Dielectric | -0.01714085Eh |
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 | -2186.68602043 | Eh |
| Nuclear Repulsion | 6031.87929383 | Eh |
| Electronic Energy | -8218.56531426 | Eh |
| One Electron Energy | -15057.60678752 | Eh |
| Two Electron Energy | 6839.04147326 | Eh |
| Potential Energy | -4286.52668509 | Eh |
| Kinetic Energy | 2099.84066466 | Eh |
| Virial Ratio | 2.04135807 | |
| MP2 Energy | -2190.18339082 | Eh |
| Dispersion correction | -0.082677721 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.84432 | -48.96559 | 1.87873 |
| y | 17.59033 | -16.71537 | 0.87496 |
| z | -20.74985 | 20.58052 | -0.16933 |
| μ [Debye] | 5.28539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.68602043 | Eh |
| CPCM Dielectric | -0.01714085 | Eh |
| Nuclear Repulsion | 6031.87929383 | Eh |
| MP2 Energy | -2190.18339082 | Eh |
| Dispersion correction | -0.082677721 | Eh |
Report data
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