GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-16-t2-h2o 9f-pcpr3-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/387 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.017490 |
| Pd1 | O2 | 2.185809 |
| Pd1 | C12 | 2.021509 |
| Pd1 | P31 | 2.391273 |
| O2 | B4 | 1.418598 |
| O2 | H3 | 0.976575 |
| B4 | O5 | 1.345120 |
| B4 | O6 | 1.378223 |
| O5 | H29 | 1.018867 |
| O6 | H30 | 0.974049 |
| O7 | H8 | 0.980216 |
| O9 | H10 | 1.007268 |
| O9 | H11 | 0.978398 |
| C12 | C14 | 1.431108 |
| C12 | C13 | 1.394678 |
| C13 | C17 | 1.429656 |
| C13 | H24 | 1.104172 |
| C14 | H22 | 1.101347 |
| C14 | C15 | 1.388712 |
| C15 | H23 | 1.102420 |
| C15 | C16 | 1.425765 |
| C16 | C21 | 1.425537 |
| C16 | C17 | 1.442598 |
| C17 | C18 | 1.426210 |
| C18 | C19 | 1.387381 |
| C18 | H27 | 1.101650 |
| C19 | H28 | 1.100849 |
| C19 | C20 | 1.421557 |
| C20 | H25 | 1.100630 |
| C20 | C21 | 1.387414 |
| C21 | H26 | 1.101623 |
| P31 | C40 | 1.821745 |
| P31 | C32 | 1.824325 |
| P31 | C48 | 1.840532 |
| C32 | C34 | 1.520176 |
| C32 | H33 | 1.103865 |
| C32 | C37 | 1.521048 |
| C34 | H36 | 1.105005 |
| C34 | C37 | 1.501501 |
| C34 | H35 | 1.100838 |
| C37 | H38 | 1.101161 |
| C37 | H39 | 1.103867 |
| C40 | C41 | 1.518330 |
| C40 | H47 | 1.104187 |
| C40 | C44 | 1.519480 |
| C41 | H42 | 1.102893 |
| C41 | H43 | 1.100954 |
| C41 | C44 | 1.502927 |
| C44 | H45 | 1.101565 |
| C44 | H46 | 1.101078 |
| C48 | H52 | 1.103809 |
| C48 | C53 | 1.518400 |
| C48 | C49 | 1.511622 |
| C49 | C53 | 1.509930 |
| C49 | H50 | 1.100877 |
| C49 | H51 | 1.101136 |
| C53 | H54 | 1.102375 |
| C53 | H55 | 1.102561 |
Solvation input
| CPCM Dielectric | -0.01512164Eh |
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 | -1607.21427983 | Eh |
| Nuclear Repulsion | 3080.73995157 | Eh |
| Electronic Energy | -4687.95423139 | Eh |
| One Electron Energy | -8386.61179581 | Eh |
| Two Electron Energy | 3698.65756441 | Eh |
| Potential Energy | -3130.08223779 | Eh |
| Kinetic Energy | 1522.86795796 | Eh |
| Virial Ratio | 2.05538650 | |
| MP2 Energy | -1609.60339672 | Eh |
| Dispersion correction | -0.047627534 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.99460 | -9.11377 | -2.11918 |
| y | 2.52512 | -3.40148 | -0.87636 |
| z | -2.51180 | 1.14805 | -1.36375 |
| μ [Debye] | 6.78176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1607.21427983 | Eh |
| CPCM Dielectric | -0.01512164 | Eh |
| Nuclear Repulsion | 3080.73995157 | Eh |
| MP2 Energy | -1609.60339672 | Eh |
| Dispersion correction | -0.047627534 | Eh |
Report data
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