GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-18-t3-boh3/3e-pcy3-18-t3-boh3-orcasp 3e-pcy3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4860 |
| 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 | C12 | 2.022139 |
| Pd1 | O2 | 2.035463 |
| Pd1 | O4 | 2.210715 |
| Pd1 | P31 | 2.395547 |
| O2 | H3 | 0.978714 |
| O4 | H6 | 1.003711 |
| O4 | H5 | 0.982741 |
| O7 | H8 | 0.976507 |
| O7 | B9 | 1.418187 |
| B9 | O11 | 1.342961 |
| B9 | O10 | 1.385662 |
| O10 | H29 | 0.973690 |
| O11 | H30 | 1.025428 |
| C12 | C14 | 1.432472 |
| C12 | C13 | 1.395772 |
| C13 | C17 | 1.429841 |
| C13 | H24 | 1.103272 |
| C14 | H22 | 1.101864 |
| C14 | C15 | 1.388147 |
| C15 | H23 | 1.102321 |
| C15 | C16 | 1.425846 |
| C16 | C21 | 1.425527 |
| C16 | C17 | 1.442260 |
| C17 | C18 | 1.426093 |
| C18 | C19 | 1.387407 |
| C18 | H27 | 1.101813 |
| C19 | H28 | 1.100860 |
| C19 | C20 | 1.421535 |
| C20 | H25 | 1.100638 |
| C20 | C21 | 1.387498 |
| C21 | H26 | 1.101612 |
| P31 | C49 | 1.870821 |
| P31 | C66 | 1.890714 |
| P31 | C32 | 1.892328 |
| C32 | C33 | 1.537949 |
| C32 | C46 | 1.541393 |
| C32 | H45 | 1.114279 |
| C33 | H43 | 1.108776 |
| C33 | C34 | 1.537253 |
| C33 | H44 | 1.112251 |
| C34 | H35 | 1.110450 |
| C34 | C37 | 1.533713 |
| C34 | H36 | 1.113489 |
| C37 | H38 | 1.110334 |
| C37 | C40 | 1.533586 |
| C37 | H39 | 1.113341 |
| C40 | C46 | 1.534199 |
| C40 | H42 | 1.110642 |
| C40 | H41 | 1.113625 |
| C46 | H48 | 1.107449 |
| C46 | H47 | 1.110499 |
| C49 | H65 | 1.113174 |
| C49 | C62 | 1.538303 |
| C49 | C50 | 1.540524 |
| C50 | C53 | 1.534266 |
| C50 | H51 | 1.113520 |
| C50 | H52 | 1.106302 |
| C53 | C55 | 1.533484 |
| C53 | H61 | 1.112429 |
| C53 | H54 | 1.110297 |
| C55 | C58 | 1.533721 |
| C55 | H57 | 1.110441 |
| C55 | H56 | 1.113948 |
| C58 | H59 | 1.110653 |
| C58 | H60 | 1.113143 |
| C58 | C62 | 1.537596 |
| C62 | H64 | 1.108625 |
| C62 | H63 | 1.113811 |
| C66 | H79 | 1.111740 |
| C66 | C80 | 1.546138 |
| C66 | C67 | 1.547025 |
| C67 | H68 | 1.114029 |
| C67 | H69 | 1.106976 |
| C67 | C70 | 1.533544 |
| C70 | C73 | 1.531089 |
| C70 | H71 | 1.119066 |
| C70 | H72 | 1.110085 |
| C73 | H78 | 1.114425 |
| C73 | H74 | 1.110760 |
| C73 | C75 | 1.532543 |
| C75 | H76 | 1.110270 |
| C75 | H77 | 1.112608 |
| C75 | C80 | 1.533408 |
| C80 | H81 | 1.107653 |
| C80 | H82 | 1.114315 |
Solvation input
| CPCM Dielectric | -0.01354908Eh |
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 | -1959.91169647 | Eh |
| Nuclear Repulsion | 4930.49645356 | Eh |
| Electronic Energy | -6890.40815003 | Eh |
| One Electron Energy | -12553.78420625 | Eh |
| Two Electron Energy | 5663.37605623 | Eh |
| Potential Energy | -3833.93731239 | Eh |
| Kinetic Energy | 1874.02561592 | Eh |
| Virial Ratio | 2.04582973 | |
| MP2 Energy | -1963.03391701 | Eh |
| Dispersion correction | -0.070816427 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.14069 | -68.51247 | 1.62822 |
| y | -15.79818 | 16.18617 | 0.38798 |
| z | -2.60166 | 1.36996 | -1.23171 |
| μ [Debye] | 5.28226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.91169647 | Eh |
| CPCM Dielectric | -0.01354908 | Eh |
| Nuclear Repulsion | 4930.49645356 | Eh |
| MP2 Energy | -1963.03391701 | Eh |
| Dispersion correction | -0.070816427 | Eh |
Report data
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