GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-15-t2/3e-pcy3-15-t2-orcasp 3e-pcy3-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4866 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H44BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.980267 |
| Pd1 | C9 | 2.029971 |
| Pd1 | O4 | 2.197148 |
| Pd1 | P28 | 2.375305 |
| O2 | H3 | 0.977790 |
| O4 | H6 | 0.974846 |
| O4 | B7 | 1.410273 |
| O5 | B7 | 1.352136 |
| O5 | H27 | 0.990242 |
| B7 | O8 | 1.372042 |
| O8 | H26 | 0.973671 |
| C9 | C11 | 1.434526 |
| C9 | C10 | 1.398131 |
| C10 | C14 | 1.429516 |
| C10 | H21 | 1.103322 |
| C11 | C12 | 1.387217 |
| C11 | H19 | 1.101788 |
| C12 | H20 | 1.102465 |
| C12 | C13 | 1.426693 |
| C13 | C14 | 1.442697 |
| C13 | C18 | 1.425292 |
| C14 | C15 | 1.426118 |
| C15 | C16 | 1.387485 |
| C15 | H24 | 1.101601 |
| C16 | H25 | 1.100873 |
| C16 | C17 | 1.421429 |
| C17 | C18 | 1.387739 |
| C17 | H22 | 1.100735 |
| C18 | H23 | 1.101680 |
| P28 | C46 | 1.859286 |
| P28 | C63 | 1.871884 |
| P28 | C29 | 1.878276 |
| C29 | H42 | 1.119048 |
| C29 | C43 | 1.538178 |
| C29 | C30 | 1.539616 |
| C30 | C31 | 1.533808 |
| C30 | H41 | 1.111186 |
| C30 | H40 | 1.109412 |
| C31 | C34 | 1.534164 |
| C31 | H33 | 1.112755 |
| C31 | H32 | 1.110215 |
| C34 | C37 | 1.534350 |
| C34 | H35 | 1.110149 |
| C34 | H36 | 1.113489 |
| C37 | H38 | 1.113743 |
| C37 | H39 | 1.110274 |
| C37 | C43 | 1.537122 |
| C43 | H45 | 1.109198 |
| C43 | H44 | 1.110850 |
| C46 | C59 | 1.535929 |
| C46 | C47 | 1.541113 |
| C46 | H62 | 1.114342 |
| C47 | H48 | 1.111464 |
| C47 | C50 | 1.534504 |
| C47 | H49 | 1.109144 |
| C50 | H58 | 1.112631 |
| C50 | H51 | 1.110342 |
| C50 | C52 | 1.534686 |
| C52 | C55 | 1.534587 |
| C52 | H53 | 1.114056 |
| C52 | H54 | 1.110391 |
| C55 | C59 | 1.537027 |
| C55 | H56 | 1.110611 |
| C55 | H57 | 1.113128 |
| C59 | H60 | 1.112648 |
| C59 | H61 | 1.110383 |
| C63 | H76 | 1.113883 |
| C63 | C77 | 1.541716 |
| C63 | C64 | 1.542788 |
| C64 | H65 | 1.111270 |
| C64 | C67 | 1.534341 |
| C64 | H66 | 1.114671 |
| C67 | H68 | 1.110398 |
| C67 | H69 | 1.113690 |
| C67 | C70 | 1.532403 |
| C70 | H75 | 1.110240 |
| C70 | C72 | 1.532472 |
| C70 | H71 | 1.113024 |
| C72 | H73 | 1.114133 |
| C72 | C77 | 1.534292 |
| C72 | H74 | 1.110139 |
| C77 | H79 | 1.109260 |
| C77 | H78 | 1.112551 |
Solvation input
| CPCM Dielectric | -0.01478983Eh |
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 | -1883.66373711 | Eh |
| Nuclear Repulsion | 4552.48838901 | Eh |
| Electronic Energy | -6436.15212612 | Eh |
| One Electron Energy | -11692.54587965 | Eh |
| Two Electron Energy | 5256.39375354 | Eh |
| Potential Energy | -3681.62174382 | Eh |
| Kinetic Energy | 1797.95800671 | Eh |
| Virial Ratio | 2.04766837 | |
| MP2 Energy | -1886.65698467 | Eh |
| Dispersion correction | -0.066418634 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 75.86586 | -73.15669 | 2.70916 |
| y | -36.80431 | 37.63562 | 0.83131 |
| z | -19.82934 | 18.95913 | -0.87021 |
| μ [Debye] | 7.53500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1883.66373711 | Eh |
| CPCM Dielectric | -0.01478983 | Eh |
| Nuclear Repulsion | 4552.48838901 | Eh |
| MP2 Energy | -1886.65698467 | Eh |
| Dispersion correction | -0.066418634 | Eh |
Report data
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