GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-38-ts-yb-c1/3m-cyjohnphos-38-ts-yb-c1-orcasp 3m-cyjohnphos-38-ts-yb-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4254 |
| 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 | P31 | 2.249479 |
| Pd1 | O4 | 2.124814 |
| Pd1 | O2 | 2.015531 |
| O2 | H3 | 0.979897 |
| O4 | H6 | 0.978621 |
| O4 | B7 | 1.552865 |
| O5 | H27 | 0.972008 |
| O5 | B7 | 1.440452 |
| B7 | C9 | 1.645744 |
| B7 | O8 | 1.481748 |
| O8 | H26 | 0.975295 |
| C9 | C10 | 1.404581 |
| C9 | C11 | 1.437526 |
| C10 | H21 | 1.100291 |
| C10 | C14 | 1.431926 |
| C11 | C12 | 1.383101 |
| C11 | H19 | 1.102169 |
| C12 | H20 | 1.102297 |
| C12 | C13 | 1.428260 |
| C13 | C14 | 1.441585 |
| C13 | C18 | 1.424449 |
| C14 | C15 | 1.424615 |
| C15 | C16 | 1.388697 |
| C15 | H24 | 1.100122 |
| C16 | C17 | 1.421022 |
| C16 | H25 | 1.100535 |
| C17 | H22 | 1.100815 |
| C17 | C18 | 1.389569 |
| C18 | H23 | 1.101651 |
| O28 | H29 | 0.975337 |
| O28 | H30 | 1.024926 |
| P31 | C66 | 1.854851 |
| P31 | C49 | 1.866677 |
| P31 | C32 | 1.864110 |
| C32 | C33 | 1.541546 |
| C32 | C45 | 1.537915 |
| C32 | H48 | 1.107864 |
| C33 | H43 | 1.109143 |
| C33 | C34 | 1.535662 |
| C33 | H44 | 1.109586 |
| C34 | H35 | 1.110355 |
| C34 | H42 | 1.114256 |
| C34 | C36 | 1.533412 |
| C36 | H38 | 1.112876 |
| C36 | H37 | 1.110508 |
| C36 | C39 | 1.532302 |
| C39 | C45 | 1.531455 |
| C39 | H40 | 1.110645 |
| C39 | H41 | 1.112306 |
| C45 | H47 | 1.107176 |
| C45 | H46 | 1.111531 |
| C49 | H65 | 1.112734 |
| C49 | C50 | 1.535804 |
| C49 | C62 | 1.537657 |
| C50 | H60 | 1.112670 |
| C50 | H61 | 1.108914 |
| C50 | C51 | 1.536254 |
| C51 | H52 | 1.110326 |
| C51 | C53 | 1.533520 |
| C51 | H59 | 1.113164 |
| C53 | H54 | 1.110073 |
| C53 | H55 | 1.113359 |
| C53 | C56 | 1.534005 |
| C56 | H58 | 1.113363 |
| C56 | H57 | 1.110110 |
| C56 | C62 | 1.534875 |
| C62 | H63 | 1.111927 |
| C62 | H64 | 1.110469 |
| C66 | C67 | 1.416714 |
| C66 | C75 | 1.423774 |
| C67 | H68 | 1.102024 |
| C67 | C69 | 1.400534 |
| C69 | H70 | 1.100435 |
| C69 | C71 | 1.401085 |
| C71 | H72 | 1.100682 |
| C71 | C73 | 1.399870 |
| C73 | C75 | 1.413093 |
| C73 | H74 | 1.100630 |
| C75 | C76 | 1.496696 |
| C76 | C77 | 1.410154 |
| C76 | C85 | 1.410720 |
| C77 | C79 | 1.402863 |
| C77 | H78 | 1.099400 |
| C79 | H80 | 1.100691 |
| C79 | C81 | 1.403993 |
| C81 | H82 | 1.100488 |
| C81 | C83 | 1.404115 |
| C83 | H84 | 1.100702 |
| C83 | C85 | 1.403317 |
| C85 | H86 | 1.099527 |
Solvation input
| CPCM Dielectric | -0.01626745Eh |
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 | -2186.65192298 | Eh |
| Nuclear Repulsion | 6223.14272892 | Eh |
| Electronic Energy | -8409.79465191 | Eh |
| One Electron Energy | -15440.69594211 | Eh |
| Two Electron Energy | 7030.90129020 | Eh |
| Potential Energy | -4286.56620065 | Eh |
| Kinetic Energy | 2099.91427766 | Eh |
| Virial Ratio | 2.04130533 | |
| MP2 Energy | -2190.15670349 | Eh |
| Dispersion correction | -0.086548555 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 105.49965 | -102.79122 | 2.70844 |
| y | 30.60179 | -29.66320 | 0.93859 |
| z | -111.72141 | 110.79863 | -0.92278 |
| μ [Debye] | 7.65419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.65192298 | Eh |
| CPCM Dielectric | -0.01626745 | Eh |
| Nuclear Repulsion | 6223.14272892 | Eh |
| MP2 Energy | -2190.15670349 | Eh |
| Dispersion correction | -0.086548555 | Eh |
Report data
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