GENERAL INFO
| Title: | /2c-pph3/2c-pph3-04-ts-c1-c2 2c-pph3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2092 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.996495 |
| Pd1 | P28 | 2.218614 |
| Pd1 | O4 | 2.137046 |
| Pd1 | C9 | 2.165591 |
| O2 | H3 | 0.977527 |
| O4 | B7 | 1.505413 |
| O4 | H6 | 0.978493 |
| O5 | B7 | 1.428044 |
| O5 | H27 | 0.973549 |
| B7 | O8 | 1.416816 |
| B7 | C9 | 1.881980 |
| O8 | H26 | 0.971594 |
| C9 | C11 | 1.436285 |
| C9 | C10 | 1.406727 |
| C10 | H21 | 1.104384 |
| C10 | C14 | 1.422756 |
| C11 | C12 | 1.381828 |
| C11 | H19 | 1.099829 |
| C12 | C13 | 1.427557 |
| C12 | H20 | 1.101802 |
| C13 | C14 | 1.443826 |
| C13 | C18 | 1.423122 |
| C14 | C15 | 1.426538 |
| C15 | C16 | 1.387208 |
| C15 | H24 | 1.101633 |
| C16 | C17 | 1.421594 |
| C16 | H25 | 1.100680 |
| C17 | H22 | 1.100815 |
| C17 | C18 | 1.388460 |
| C18 | H23 | 1.101207 |
| P28 | C51 | 1.843223 |
| P28 | C40 | 1.837735 |
| P28 | C29 | 1.835917 |
| C29 | C30 | 1.410910 |
| C29 | C38 | 1.408180 |
| C30 | C31 | 1.401729 |
| C30 | H37 | 1.101369 |
| C31 | C33 | 1.403532 |
| C31 | H32 | 1.099661 |
| C33 | H34 | 1.100144 |
| C33 | C35 | 1.403340 |
| C35 | C38 | 1.403244 |
| C35 | H36 | 1.100623 |
| C38 | H39 | 1.099405 |
| C40 | C49 | 1.411879 |
| C40 | C41 | 1.409463 |
| C41 | H42 | 1.104061 |
| C41 | C43 | 1.404482 |
| C43 | C45 | 1.403072 |
| C43 | H44 | 1.100590 |
| C45 | H46 | 1.100818 |
| C45 | C47 | 1.405397 |
| C47 | C49 | 1.401702 |
| C47 | H48 | 1.100673 |
| C49 | H50 | 1.101106 |
| C51 | C60 | 1.408681 |
| C51 | C52 | 1.414813 |
| C52 | C54 | 1.401715 |
| C52 | H53 | 1.099138 |
| C54 | H55 | 1.100580 |
| C54 | C56 | 1.405010 |
| C56 | H59 | 1.100679 |
| C56 | C57 | 1.402828 |
| C57 | C60 | 1.404410 |
| C57 | H58 | 1.100655 |
| C60 | H61 | 1.099626 |
Solvation input
| CPCM Dielectric | -0.01927032Eh |
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 | -1872.95274536 | Eh |
| Nuclear Repulsion | 4322.46628944 | Eh |
| Electronic Energy | -6195.41903480 | Eh |
| One Electron Energy | -11220.70311256 | Eh |
| Two Electron Energy | 5025.28407776 | Eh |
| Potential Energy | -3660.30188249 | Eh |
| Kinetic Energy | 1787.34913713 | Eh |
| Virial Ratio | 2.04789417 | |
| MP2 Energy | -1875.81551325 | Eh |
| Dispersion correction | -0.065256439 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.33997 | 0.43363 | -0.90635 |
| y | 134.77608 | -131.53172 | 3.24436 |
| z | 10.23996 | -9.58473 | 0.65522 |
| μ [Debye] | 8.72272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.95274536 | Eh |
| CPCM Dielectric | -0.01927032 | Eh |
| Nuclear Repulsion | 4322.46628944 | Eh |
| MP2 Energy | -1875.81551325 | Eh |
| Dispersion correction | -0.065256439 | Eh |
Report data
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