GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-06-c2-h2o/3h-ptbu3-06-c2-h2o-orcasp 3h-ptbu3-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4654 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.158535 |
| Pd1 | C17 | 1.961334 |
| Pd1 | O7 | 2.223758 |
| Pd1 | P31 | 2.292163 |
| O2 | H3 | 0.976443 |
| O2 | B4 | 1.536454 |
| B4 | O7 | 1.521848 |
| B4 | O5 | 1.428732 |
| B4 | O6 | 1.458427 |
| O5 | H29 | 0.971573 |
| O6 | H30 | 0.972852 |
| O7 | H8 | 0.975616 |
| O9 | H10 | 0.977798 |
| O9 | H11 | 0.992343 |
| H12 | C14 | 1.101244 |
| H13 | C15 | 1.101967 |
| C14 | C15 | 1.387128 |
| C14 | C17 | 1.429907 |
| C15 | C18 | 1.426598 |
| H16 | C19 | 1.101561 |
| C17 | C20 | 1.391841 |
| C18 | C19 | 1.425259 |
| C18 | C21 | 1.443204 |
| C19 | C22 | 1.387547 |
| C20 | C21 | 1.429384 |
| C20 | H24 | 1.102211 |
| C21 | C25 | 1.426460 |
| C22 | C26 | 1.421383 |
| C22 | H23 | 1.100548 |
| C25 | H27 | 1.101624 |
| C25 | C26 | 1.387394 |
| C26 | H28 | 1.100837 |
| P31 | C58 | 1.949864 |
| P31 | C45 | 1.943444 |
| P31 | C32 | 1.948519 |
| C32 | C41 | 1.542282 |
| C32 | C33 | 1.544015 |
| C32 | C37 | 1.541776 |
| C33 | H34 | 1.100826 |
| C33 | H35 | 1.110717 |
| C33 | H36 | 1.101531 |
| C37 | H39 | 1.105699 |
| C37 | H40 | 1.104717 |
| C37 | H38 | 1.110418 |
| C41 | H44 | 1.110707 |
| C41 | H43 | 1.103442 |
| C41 | H42 | 1.106005 |
| C45 | C54 | 1.539147 |
| C45 | C46 | 1.540865 |
| C45 | C50 | 1.544291 |
| C46 | H49 | 1.110150 |
| C46 | H48 | 1.105161 |
| C46 | H47 | 1.107967 |
| C50 | H53 | 1.111138 |
| C50 | H51 | 1.110772 |
| C50 | H52 | 1.104301 |
| C54 | H56 | 1.105944 |
| C54 | H57 | 1.110958 |
| C54 | H55 | 1.103920 |
| C58 | C59 | 1.545588 |
| C58 | C67 | 1.538880 |
| C58 | C63 | 1.541994 |
| C59 | H61 | 1.110824 |
| C59 | H62 | 1.109460 |
| C59 | H60 | 1.103614 |
| C63 | H66 | 1.110767 |
| C63 | H64 | 1.105755 |
| C63 | H65 | 1.105878 |
| C67 | H69 | 1.106037 |
| C67 | H70 | 1.110897 |
| C67 | H68 | 1.104941 |
Solvation input
| CPCM Dielectric | -0.01512299Eh |
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 | -1728.37502980 | Eh |
| Nuclear Repulsion | 3918.68189133 | Eh |
| Electronic Energy | -5647.05692113 | Eh |
| One Electron Energy | -10221.64370839 | Eh |
| Two Electron Energy | 4574.58678726 | Eh |
| Potential Energy | -3371.88865469 | Eh |
| Kinetic Energy | 1643.51362489 | Eh |
| Virial Ratio | 2.05163414 | |
| MP2 Energy | -1731.07262844 | Eh |
| Dispersion correction | -0.063372705 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.60339 | -12.61160 | -1.00820 |
| y | 87.61954 | -85.04944 | 2.57010 |
| z | 5.39510 | -4.45156 | 0.94354 |
| μ [Debye] | 7.41584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1728.3750298 | Eh |
| CPCM Dielectric | -0.01512299 | Eh |
| Nuclear Repulsion | 3918.68189133 | Eh |
| MP2 Energy | -1731.07262844 | Eh |
| Dispersion correction | -0.063372705 | Eh |
Report data
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