GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-08-c3-boh3 9e-pcbu3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/457 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.187866 |
| Pd1 | P31 | 2.244057 |
| Pd1 | O9 | 2.187178 |
| Pd1 | C17 | 1.974155 |
| O2 | B4 | 1.510455 |
| O2 | H3 | 0.974458 |
| B4 | O5 | 1.437827 |
| B4 | O7 | 1.550207 |
| B4 | O6 | 1.451903 |
| O5 | H29 | 0.971390 |
| O6 | H30 | 0.972185 |
| O7 | H8 | 0.975873 |
| O9 | H10 | 0.977369 |
| O9 | H11 | 1.037171 |
| H12 | C14 | 1.100462 |
| H13 | C15 | 1.102131 |
| C14 | C15 | 1.388191 |
| C14 | C17 | 1.429395 |
| C15 | C18 | 1.426035 |
| H16 | C19 | 1.101652 |
| C17 | C20 | 1.393201 |
| C18 | C21 | 1.443055 |
| C18 | C19 | 1.425395 |
| C19 | C22 | 1.387606 |
| C20 | C21 | 1.428636 |
| C20 | H24 | 1.101896 |
| C21 | C25 | 1.426817 |
| C22 | C26 | 1.421567 |
| C22 | H23 | 1.100603 |
| C25 | C26 | 1.387515 |
| C25 | H27 | 1.101662 |
| C26 | H28 | 1.100848 |
| P31 | C32 | 1.853836 |
| P31 | C43 | 1.855102 |
| P31 | C54 | 1.849629 |
| C32 | H42 | 1.110778 |
| C32 | C39 | 1.557430 |
| C32 | C33 | 1.554207 |
| C33 | C34 | 1.551430 |
| C33 | H37 | 1.108637 |
| C33 | H38 | 1.108708 |
| C34 | H36 | 1.108771 |
| C34 | C39 | 1.552433 |
| C34 | H35 | 1.107602 |
| C39 | H41 | 1.108343 |
| C39 | H40 | 1.104538 |
| C43 | C44 | 1.559132 |
| C43 | H50 | 1.110706 |
| C43 | C51 | 1.557479 |
| C44 | C47 | 1.550094 |
| C44 | H45 | 1.106777 |
| C44 | H46 | 1.108361 |
| C47 | C51 | 1.549810 |
| C47 | H48 | 1.109910 |
| C47 | H49 | 1.107685 |
| C51 | H52 | 1.108438 |
| C51 | H53 | 1.108439 |
| C54 | C61 | 1.559229 |
| C54 | C55 | 1.559845 |
| C54 | H64 | 1.107403 |
| C55 | C57 | 1.552350 |
| C55 | H60 | 1.106624 |
| C55 | H56 | 1.107393 |
| C57 | H59 | 1.107385 |
| C57 | C61 | 1.551278 |
| C57 | H58 | 1.108487 |
| C61 | H63 | 1.107757 |
| C61 | H62 | 1.109591 |
Solvation input
| CPCM Dielectric | -0.01325630Eh |
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 | -1724.77943964 | Eh |
| Nuclear Repulsion | 3760.94360842 | Eh |
| Electronic Energy | -5485.72304806 | Eh |
| One Electron Energy | -9903.83950975 | Eh |
| Two Electron Energy | 4418.11646168 | Eh |
| Potential Energy | -3364.81214429 | Eh |
| Kinetic Energy | 1640.03270465 | Eh |
| Virial Ratio | 2.05167381 | |
| MP2 Energy | -1727.41932612 | Eh |
| Dispersion correction | -0.057572735 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.74616 | -19.68629 | 0.05987 |
| y | 45.50977 | -43.35015 | 2.15962 |
| z | -71.48543 | 70.87876 | -0.60667 |
| μ [Debye] | 5.70382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1724.77943964 | Eh |
| CPCM Dielectric | -0.0132563 | Eh |
| Nuclear Repulsion | 3760.94360842 | Eh |
| MP2 Energy | -1727.41932612 | Eh |
| Dispersion correction | -0.057572735 | Eh |
Report data
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