GENERAL INFO
| Title: | /2g-pcy3/2g-pcy3-08-c3-boh3 2g-pcy3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1848 |
| 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 | 2.253636 |
| Pd1 | O7 | 2.157783 |
| Pd1 | C17 | 1.974871 |
| Pd1 | O9 | 2.167051 |
| O2 | H3 | 0.972566 |
| O2 | B4 | 1.461346 |
| B4 | O7 | 1.535918 |
| B4 | O5 | 1.443672 |
| B4 | O6 | 1.502764 |
| O5 | H29 | 0.971206 |
| O6 | H30 | 0.974562 |
| O7 | H8 | 0.972559 |
| O9 | H11 | 1.048083 |
| O9 | H10 | 0.976026 |
| H12 | C14 | 1.101242 |
| H13 | C15 | 1.102124 |
| C14 | C15 | 1.388159 |
| C14 | C17 | 1.431155 |
| C15 | C18 | 1.426127 |
| H16 | C19 | 1.101654 |
| C17 | C20 | 1.394594 |
| C18 | C19 | 1.425491 |
| C18 | C21 | 1.443174 |
| C19 | C22 | 1.387625 |
| C20 | H24 | 1.102034 |
| C20 | C21 | 1.428765 |
| C21 | C25 | 1.426708 |
| C22 | C26 | 1.421629 |
| C22 | H23 | 1.100606 |
| C25 | C26 | 1.387471 |
| C25 | H27 | 1.101708 |
| C26 | H28 | 1.100848 |
| P31 | C66 | 1.872686 |
| P31 | C49 | 1.872443 |
| P31 | C32 | 1.867897 |
| C32 | C46 | 1.538160 |
| C32 | H45 | 1.114488 |
| C32 | C33 | 1.541184 |
| C33 | H44 | 1.109855 |
| C33 | C34 | 1.534654 |
| C33 | H43 | 1.110735 |
| C34 | H36 | 1.113468 |
| C34 | H35 | 1.109938 |
| C34 | C37 | 1.534547 |
| C37 | H38 | 1.110062 |
| C37 | C40 | 1.534101 |
| C37 | H39 | 1.113622 |
| C40 | H41 | 1.113389 |
| C40 | C46 | 1.536588 |
| C40 | H42 | 1.110252 |
| C46 | H47 | 1.111522 |
| C46 | H48 | 1.109954 |
| C49 | C50 | 1.539669 |
| C49 | C62 | 1.539215 |
| C49 | H65 | 1.112163 |
| C50 | C53 | 1.533934 |
| C50 | H52 | 1.107361 |
| C50 | H51 | 1.112355 |
| C53 | H54 | 1.110174 |
| C53 | H61 | 1.112656 |
| C53 | C55 | 1.533482 |
| C55 | C58 | 1.533761 |
| C55 | H57 | 1.110115 |
| C55 | H56 | 1.113831 |
| C58 | H60 | 1.113100 |
| C58 | H59 | 1.110358 |
| C58 | C62 | 1.538342 |
| C62 | H64 | 1.108463 |
| C62 | H63 | 1.111413 |
| C66 | C80 | 1.542819 |
| C66 | C67 | 1.539561 |
| C66 | H79 | 1.113368 |
| C67 | H69 | 1.107378 |
| C67 | H68 | 1.109953 |
| C67 | C70 | 1.535794 |
| C70 | H71 | 1.110319 |
| C70 | H72 | 1.114292 |
| C70 | C73 | 1.532662 |
| C73 | H74 | 1.111429 |
| C73 | C75 | 1.532767 |
| C73 | H78 | 1.110247 |
| C75 | H76 | 1.114338 |
| C75 | H77 | 1.110379 |
| C75 | C80 | 1.534153 |
| C80 | H81 | 1.112023 |
| C80 | H82 | 1.110889 |
Solvation input
| CPCM Dielectric | -0.01361644Eh |
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 | -1959.95691976 | Eh |
| Nuclear Repulsion | 5018.75187835 | Eh |
| Electronic Energy | -6978.70879811 | Eh |
| One Electron Energy | -12730.13664076 | Eh |
| Two Electron Energy | 5751.42784265 | Eh |
| Potential Energy | -3834.05592907 | Eh |
| Kinetic Energy | 1874.09900932 | Eh |
| Virial Ratio | 2.04581290 | |
| MP2 Energy | -1963.08156996 | Eh |
| Dispersion correction | -0.072196837 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.71737 | 1.20529 | -0.51208 |
| y | 85.25405 | -84.09928 | 1.15477 |
| z | -100.57204 | 98.71703 | -1.85500 |
| μ [Debye] | 5.70450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.95691976 | Eh |
| CPCM Dielectric | -0.01361644 | Eh |
| Nuclear Repulsion | 5018.75187835 | Eh |
| MP2 Energy | -1963.08156996 | Eh |
| Dispersion correction | -0.072196837 | Eh |
Report data
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