GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome17-ts-t2-t3/3m-cyjohnphos-6ome17-ts-t2-t3-orcasp 3m_cyjohnphos_6ome17_ts_t2_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5420 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.009701 |
| Pd1 | C12 | 2.007474 |
| Pd1 | P30 | 2.422398 |
| O2 | H3 | 0.978515 |
| O4 | H5 | 0.981666 |
| O4 | H6 | 0.983608 |
| O7 | H8 | 0.992788 |
| O7 | B9 | 1.382071 |
| B9 | O11 | 1.376280 |
| B9 | O10 | 1.377072 |
| O10 | H28 | 0.974935 |
| O11 | H29 | 0.974043 |
| C12 | C14 | 1.432963 |
| C12 | C13 | 1.393688 |
| C13 | H24 | 1.102367 |
| C13 | C17 | 1.429961 |
| C14 | H22 | 1.100535 |
| C14 | C15 | 1.387766 |
| C15 | C16 | 1.429369 |
| C15 | H23 | 1.102047 |
| C16 | C21 | 1.418372 |
| C16 | C17 | 1.443476 |
| C17 | C18 | 1.422213 |
| C18 | C19 | 1.388504 |
| C18 | H26 | 1.101757 |
| C19 | H27 | 1.098203 |
| C19 | C20 | 1.426717 |
| C20 | O86 | 1.363987 |
| C20 | C21 | 1.395696 |
| C21 | H25 | 1.100070 |
| P30 | C31 | 1.853722 |
| P30 | C69 | 1.873680 |
| P30 | C52 | 1.880750 |
| C31 | C32 | 1.423380 |
| C31 | C50 | 1.412833 |
| C32 | C33 | 1.492478 |
| C32 | C44 | 1.413202 |
| C33 | C34 | 1.412194 |
| C33 | C42 | 1.411773 |
| C34 | H35 | 1.100745 |
| C34 | C36 | 1.402761 |
| C36 | C38 | 1.406903 |
| C36 | H37 | 1.100394 |
| C38 | H39 | 1.101004 |
| C38 | C40 | 1.405415 |
| C40 | C42 | 1.405317 |
| C40 | H41 | 1.100135 |
| C42 | H43 | 1.100944 |
| C44 | C46 | 1.399893 |
| C44 | H45 | 1.100721 |
| C46 | H47 | 1.100546 |
| C46 | C48 | 1.401930 |
| C48 | H49 | 1.100506 |
| C48 | C50 | 1.401097 |
| C50 | H51 | 1.099134 |
| C52 | C53 | 1.535226 |
| C52 | H65 | 1.111176 |
| C52 | C66 | 1.538033 |
| C53 | H64 | 1.112338 |
| C53 | H63 | 1.109794 |
| C53 | C54 | 1.537841 |
| C54 | H55 | 1.110537 |
| C54 | C57 | 1.533686 |
| C54 | H56 | 1.113165 |
| C57 | H58 | 1.110345 |
| C57 | C60 | 1.533442 |
| C57 | H59 | 1.113622 |
| C60 | H62 | 1.110396 |
| C60 | C66 | 1.534306 |
| C60 | H61 | 1.112989 |
| C66 | H68 | 1.108285 |
| C66 | H67 | 1.112393 |
| C69 | C83 | 1.540537 |
| C69 | H82 | 1.113634 |
| C69 | C70 | 1.543739 |
| C70 | H80 | 1.111219 |
| C70 | C71 | 1.534349 |
| C70 | H81 | 1.115135 |
| C71 | C74 | 1.532607 |
| C71 | H73 | 1.113652 |
| C71 | H72 | 1.111123 |
| C74 | H75 | 1.110329 |
| C74 | C77 | 1.533187 |
| C74 | H76 | 1.113068 |
| C77 | C83 | 1.534018 |
| C77 | H78 | 1.114692 |
| C77 | H79 | 1.110172 |
| C83 | H84 | 1.112827 |
| C83 | H85 | 1.109245 |
| O86 | C87 | 1.413351 |
| C87 | H89 | 1.113697 |
| C87 | H88 | 1.113669 |
| C87 | H90 | 1.106032 |
Solvation input
| CPCM Dielectric | -0.01747559Eh |
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 | -2300.89776310 | Eh |
| Nuclear Repulsion | 6378.29353935 | Eh |
| Electronic Energy | -8679.19130244 | Eh |
| One Electron Energy | -15905.82444838 | Eh |
| Two Electron Energy | 7226.63314594 | Eh |
| Potential Energy | -4514.67595535 | Eh |
| Kinetic Energy | 2213.77819226 | Eh |
| Virial Ratio | 2.03935334 | |
| MP2 Energy | -2304.58012107 | Eh |
| Dispersion correction | -0.084646725 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.53568 | -31.30279 | 1.23289 |
| y | -10.11467 | 10.71962 | 0.60495 |
| z | 26.70221 | -25.56531 | 1.13690 |
| μ [Debye] | 4.53162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2300.8977631 | Eh |
| CPCM Dielectric | -0.01747559 | Eh |
| Nuclear Repulsion | 6378.29353935 | Eh |
| MP2 Energy | -2304.58012107 | Eh |
| Dispersion correction | -0.084646725 | Eh |
Report data
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