GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-07-ts-c2-c3/3e-pcy3-07-ts-c2-c3-orcasp 3e-pcy3-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4882 |
| 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 | P31 | 2.234922 |
| Pd1 | O7 | 2.179447 |
| Pd1 | C17 | 1.971446 |
| O2 | H3 | 0.973792 |
| O2 | B4 | 1.494284 |
| B4 | O5 | 1.438102 |
| B4 | O7 | 1.545437 |
| B4 | O6 | 1.468640 |
| O5 | H29 | 0.972230 |
| O6 | H30 | 0.974383 |
| O7 | H8 | 0.974259 |
| O9 | H10 | 0.976794 |
| O9 | H11 | 1.010886 |
| H12 | C14 | 1.099598 |
| H13 | C15 | 1.102146 |
| C14 | C15 | 1.388481 |
| C14 | C17 | 1.428615 |
| C15 | C18 | 1.425512 |
| H16 | C19 | 1.101639 |
| C17 | C20 | 1.394631 |
| C18 | C21 | 1.443196 |
| C18 | C19 | 1.425532 |
| C19 | C22 | 1.387442 |
| C20 | H24 | 1.101752 |
| C20 | C21 | 1.427000 |
| C21 | C25 | 1.427292 |
| C22 | C26 | 1.421937 |
| C22 | H23 | 1.100567 |
| C25 | C26 | 1.387179 |
| C25 | H27 | 1.101688 |
| C26 | H28 | 1.100804 |
| P31 | C49 | 1.865927 |
| P31 | C32 | 1.885534 |
| P31 | C66 | 1.874668 |
| C32 | H45 | 1.115248 |
| C32 | C46 | 1.540324 |
| C32 | C33 | 1.541505 |
| C33 | H43 | 1.107932 |
| C33 | H44 | 1.111514 |
| C33 | C34 | 1.533891 |
| C34 | H36 | 1.113786 |
| C34 | H35 | 1.109842 |
| C34 | C37 | 1.532984 |
| C37 | H39 | 1.113550 |
| C37 | H38 | 1.110140 |
| C37 | C40 | 1.533345 |
| C40 | H41 | 1.113478 |
| C40 | H42 | 1.110306 |
| C40 | C46 | 1.537900 |
| C46 | H47 | 1.110940 |
| C46 | H48 | 1.108636 |
| C49 | C50 | 1.540632 |
| C49 | H65 | 1.114538 |
| C49 | C62 | 1.537742 |
| C50 | H52 | 1.110486 |
| C50 | H51 | 1.109428 |
| C50 | C53 | 1.534211 |
| C53 | H61 | 1.113773 |
| C53 | C55 | 1.534972 |
| C53 | H54 | 1.109848 |
| C55 | C58 | 1.534506 |
| C55 | H57 | 1.110153 |
| C55 | H56 | 1.113635 |
| C58 | H59 | 1.110392 |
| C58 | H60 | 1.113327 |
| C58 | C62 | 1.537405 |
| C62 | H64 | 1.109933 |
| C62 | H63 | 1.111954 |
| C66 | C80 | 1.541117 |
| C66 | H79 | 1.113256 |
| C66 | C67 | 1.541114 |
| C67 | H68 | 1.110934 |
| C67 | H69 | 1.110493 |
| C67 | C70 | 1.534226 |
| C70 | H72 | 1.113758 |
| C70 | H71 | 1.110247 |
| C70 | C73 | 1.532852 |
| C73 | H74 | 1.113202 |
| C73 | C75 | 1.532700 |
| C73 | H78 | 1.110087 |
| C75 | C80 | 1.535489 |
| C75 | H76 | 1.114091 |
| C75 | H77 | 1.109858 |
| C80 | H82 | 1.108956 |
| C80 | H81 | 1.107251 |
Solvation input
| CPCM Dielectric | -0.01576828Eh |
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 | -1959.94607776 | Eh |
| Nuclear Repulsion | 5008.12579311 | Eh |
| Electronic Energy | -6968.07187087 | Eh |
| One Electron Energy | -12708.50071746 | Eh |
| Two Electron Energy | 5740.42884659 | Eh |
| Potential Energy | -3834.07680664 | Eh |
| Kinetic Energy | 1874.13072888 | Eh |
| Virial Ratio | 2.04578941 | |
| MP2 Energy | -1963.0725721 | Eh |
| Dispersion correction | -0.072305425 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 72.88444 | -71.92511 | 0.95933 |
| y | 103.04300 | -100.49490 | 2.54810 |
| z | 17.76253 | -17.03878 | 0.72376 |
| μ [Debye] | 7.16091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.94607776 | Eh |
| CPCM Dielectric | -0.01576828 | Eh |
| Nuclear Repulsion | 5008.12579311 | Eh |
| MP2 Energy | -1963.0725721 | Eh |
| Dispersion correction | -0.072305425 | Eh |
Report data
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