GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-16-t2-h2o/3d-pcpt3-16-t2-h2o-orcasp 3d-pcpt3-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4932 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.024124 |
| Pd1 | C12 | 2.022941 |
| Pd1 | O2 | 2.173289 |
| Pd1 | P31 | 2.396612 |
| O2 | B4 | 1.413473 |
| O2 | H3 | 0.973864 |
| B4 | O6 | 1.376096 |
| B4 | O5 | 1.347249 |
| O5 | H29 | 1.013733 |
| O6 | H30 | 0.973660 |
| O7 | H8 | 0.979221 |
| O9 | H11 | 0.975560 |
| O9 | H10 | 1.015360 |
| C12 | C14 | 1.431237 |
| C12 | C13 | 1.394121 |
| C13 | H24 | 1.102900 |
| C13 | C17 | 1.428297 |
| C14 | C15 | 1.389441 |
| C14 | H22 | 1.102700 |
| C15 | H23 | 1.102367 |
| C15 | C16 | 1.425143 |
| C16 | C21 | 1.425992 |
| C16 | C17 | 1.443265 |
| C17 | C18 | 1.426928 |
| C18 | H27 | 1.101866 |
| C18 | C19 | 1.387051 |
| C19 | H28 | 1.100895 |
| C19 | C20 | 1.422048 |
| C20 | H25 | 1.100666 |
| C20 | C21 | 1.387229 |
| C21 | H26 | 1.101677 |
| P31 | C46 | 1.864788 |
| P31 | C32 | 1.869698 |
| P31 | C60 | 1.858099 |
| C32 | H45 | 1.110397 |
| C32 | C42 | 1.559740 |
| C32 | C33 | 1.563289 |
| C33 | H41 | 1.110041 |
| C33 | C34 | 1.537494 |
| C33 | H40 | 1.107486 |
| C34 | C37 | 1.532243 |
| C34 | H35 | 1.112545 |
| C34 | H36 | 1.108686 |
| C37 | H39 | 1.108988 |
| C37 | C42 | 1.536586 |
| C37 | H38 | 1.112498 |
| C42 | H43 | 1.107768 |
| C42 | H44 | 1.111731 |
| C46 | C57 | 1.545632 |
| C46 | C48 | 1.561117 |
| C46 | H47 | 1.112340 |
| C48 | C50 | 1.552681 |
| C48 | H56 | 1.108262 |
| C48 | H49 | 1.107570 |
| C50 | H55 | 1.109794 |
| C50 | C52 | 1.537241 |
| C50 | H51 | 1.108156 |
| C52 | H54 | 1.108843 |
| C52 | H53 | 1.111886 |
| C52 | C57 | 1.533765 |
| C57 | H59 | 1.110584 |
| C57 | H58 | 1.107466 |
| C60 | H61 | 1.111498 |
| C60 | C62 | 1.551014 |
| C60 | C71 | 1.542320 |
| C62 | H64 | 1.107567 |
| C62 | C65 | 1.557638 |
| C62 | H63 | 1.110439 |
| C65 | H66 | 1.109612 |
| C65 | H70 | 1.108248 |
| C65 | C67 | 1.543626 |
| C67 | H69 | 1.108636 |
| C67 | H68 | 1.111081 |
| C67 | C71 | 1.534537 |
| C71 | H72 | 1.106706 |
| C71 | H73 | 1.109822 |
Solvation input
| CPCM Dielectric | -0.01357882Eh |
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 | -1842.36761394 | Eh |
| Nuclear Repulsion | 4288.53861774 | Eh |
| Electronic Energy | -6130.90623168 | Eh |
| One Electron Energy | -11114.35274232 | Eh |
| Two Electron Energy | 4983.44651064 | Eh |
| Potential Energy | -3599.37938841 | Eh |
| Kinetic Energy | 1757.01177447 | Eh |
| Virial Ratio | 2.04858012 | |
| MP2 Energy | -1845.24369323 | Eh |
| Dispersion correction | -0.062866067 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.72113 | 47.25549 | -1.46564 |
| y | 9.72263 | -9.09799 | 0.62464 |
| z | -8.86883 | 10.01930 | 1.15047 |
| μ [Debye] | 4.99505 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.36761394 | Eh |
| CPCM Dielectric | -0.01357882 | Eh |
| Nuclear Repulsion | 4288.53861774 | Eh |
| MP2 Energy | -1845.24369323 | Eh |
| Dispersion correction | -0.062866067 | Eh |
Report data
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