GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-23-ts-c5-c6/3e-pcy3-23-ts-c5-c6-orcasp 3e-pcy3-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4850 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.142029 |
| Pd1 | O27 | 2.031814 |
| Pd1 | P31 | 2.241937 |
| Pd1 | C10 | 2.160672 |
| O2 | B4 | 1.525426 |
| O2 | H3 | 0.986693 |
| B4 | O6 | 1.453850 |
| B4 | O5 | 1.423026 |
| B4 | O7 | 1.553154 |
| O5 | H29 | 0.971960 |
| O6 | H30 | 0.973452 |
| O7 | H9 | 0.976049 |
| O7 | H8 | 1.331766 |
| H8 | C10 | 1.358743 |
| C10 | C11 | 1.403774 |
| C10 | C12 | 1.436881 |
| C11 | C15 | 1.424544 |
| C11 | H22 | 1.102768 |
| C12 | C13 | 1.383933 |
| C12 | H20 | 1.101768 |
| C13 | C14 | 1.428108 |
| C13 | H21 | 1.102019 |
| C14 | C19 | 1.423998 |
| C14 | C15 | 1.443852 |
| C15 | C16 | 1.426637 |
| C16 | C17 | 1.386898 |
| C16 | H25 | 1.101243 |
| C17 | H26 | 1.100498 |
| C17 | C18 | 1.421585 |
| C18 | C19 | 1.388308 |
| C18 | H23 | 1.100684 |
| C19 | H24 | 1.101389 |
| O27 | H28 | 0.984536 |
| P31 | C49 | 1.878146 |
| P31 | C66 | 1.877118 |
| P31 | C32 | 1.873638 |
| C32 | C46 | 1.540634 |
| C32 | C33 | 1.539800 |
| C32 | H45 | 1.110398 |
| C33 | H44 | 1.112090 |
| C33 | C34 | 1.534767 |
| C33 | H43 | 1.108362 |
| C34 | H36 | 1.111716 |
| C34 | C37 | 1.532761 |
| C34 | H35 | 1.109879 |
| C37 | C40 | 1.533366 |
| C37 | H38 | 1.110218 |
| C37 | H39 | 1.113654 |
| C40 | C46 | 1.537174 |
| C40 | H42 | 1.110383 |
| C40 | H41 | 1.113423 |
| C46 | H48 | 1.109295 |
| C46 | H47 | 1.112561 |
| C49 | C50 | 1.538648 |
| C49 | C62 | 1.544125 |
| C49 | H65 | 1.114789 |
| C50 | C53 | 1.535805 |
| C50 | H51 | 1.109822 |
| C50 | H52 | 1.109504 |
| C53 | H54 | 1.110446 |
| C53 | C55 | 1.533401 |
| C53 | H61 | 1.114328 |
| C55 | H56 | 1.112446 |
| C55 | H57 | 1.110474 |
| C55 | C58 | 1.533246 |
| C58 | H60 | 1.114436 |
| C58 | H59 | 1.110253 |
| C58 | C62 | 1.534495 |
| C62 | H64 | 1.108324 |
| C62 | H63 | 1.109199 |
| C66 | C80 | 1.542708 |
| C66 | H79 | 1.114729 |
| C66 | C67 | 1.542741 |
| C67 | H69 | 1.113149 |
| C67 | H68 | 1.108349 |
| C67 | C70 | 1.535407 |
| C70 | H72 | 1.113568 |
| C70 | H71 | 1.110479 |
| C70 | C73 | 1.532067 |
| C73 | H78 | 1.110246 |
| C73 | H74 | 1.113052 |
| C73 | C75 | 1.532168 |
| C75 | C80 | 1.534512 |
| C75 | H76 | 1.113954 |
| C75 | H77 | 1.110036 |
| C80 | H82 | 1.104383 |
| C80 | H81 | 1.112260 |
Solvation input
| CPCM Dielectric | -0.01430453Eh |
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 | -1959.88414550 | Eh |
| Nuclear Repulsion | 5031.86309826 | Eh |
| Electronic Energy | -6991.74724377 | Eh |
| One Electron Energy | -12755.91544698 | Eh |
| Two Electron Energy | 5764.16820321 | Eh |
| Potential Energy | -3833.83902269 | Eh |
| Kinetic Energy | 1873.95487719 | Eh |
| Virial Ratio | 2.04585450 | |
| MP2 Energy | -1963.0171367 | Eh |
| Dispersion correction | -0.071971387 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.38833 | -33.87412 | 1.51421 |
| y | 97.63055 | -95.45275 | 2.17780 |
| z | -66.18840 | 64.09371 | -2.09469 |
| μ [Debye] | 8.59090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.8841455 | Eh |
| CPCM Dielectric | -0.01430453 | Eh |
| Nuclear Repulsion | 5031.86309826 | Eh |
| MP2 Energy | -1963.0171367 | Eh |
| Dispersion correction | -0.071971387 | Eh |
Report data
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