GENERAL INFO
| Title: | /2c-pph3/2c-pph3-06-c2-h2o 2c-pph3-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2088 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.164414 |
| Pd1 | O7 | 2.189455 |
| Pd1 | P31 | 2.225689 |
| Pd1 | C12 | 1.977704 |
| O2 | H3 | 0.976214 |
| O2 | B4 | 1.539124 |
| B4 | O7 | 1.523604 |
| B4 | O5 | 1.428968 |
| B4 | O6 | 1.460408 |
| O5 | H29 | 0.971505 |
| O6 | H30 | 0.972934 |
| O7 | H8 | 0.976566 |
| O9 | H10 | 0.997035 |
| O9 | H11 | 0.976372 |
| C12 | C13 | 1.391618 |
| C12 | C14 | 1.428637 |
| C13 | H24 | 1.102521 |
| C13 | C17 | 1.428891 |
| C14 | C15 | 1.386355 |
| C14 | H22 | 1.101118 |
| C15 | H23 | 1.101744 |
| C15 | C16 | 1.426135 |
| C16 | C21 | 1.425257 |
| C16 | C17 | 1.443330 |
| C17 | C18 | 1.426568 |
| C18 | H27 | 1.101654 |
| C18 | C19 | 1.387582 |
| C19 | C20 | 1.421504 |
| C19 | H28 | 1.100870 |
| C20 | C21 | 1.387777 |
| C20 | H25 | 1.100647 |
| C21 | H26 | 1.101645 |
| P31 | C54 | 1.840370 |
| P31 | C32 | 1.834474 |
| P31 | C43 | 1.832229 |
| C32 | C41 | 1.408365 |
| C32 | C33 | 1.411585 |
| C33 | H34 | 1.099296 |
| C33 | C35 | 1.400301 |
| C35 | H36 | 1.100252 |
| C35 | C37 | 1.404699 |
| C37 | H38 | 1.100584 |
| C37 | C39 | 1.402976 |
| C39 | C41 | 1.403471 |
| C39 | H40 | 1.100485 |
| C41 | H42 | 1.099967 |
| C43 | C52 | 1.410850 |
| C43 | C44 | 1.409725 |
| C44 | H45 | 1.102639 |
| C44 | C46 | 1.402619 |
| C46 | C48 | 1.404116 |
| C46 | H47 | 1.100394 |
| C48 | H51 | 1.100649 |
| C48 | C49 | 1.404724 |
| C49 | H50 | 1.100603 |
| C49 | C52 | 1.402808 |
| C52 | H53 | 1.100622 |
| C54 | C63 | 1.408437 |
| C54 | C55 | 1.414372 |
| C55 | C57 | 1.404068 |
| C55 | H56 | 1.108622 |
| C57 | H58 | 1.100709 |
| C57 | C59 | 1.404393 |
| C59 | H60 | 1.100736 |
| C59 | C61 | 1.404028 |
| C61 | C63 | 1.403307 |
| C61 | H62 | 1.100670 |
| C63 | H64 | 1.100072 |
Solvation input
| CPCM Dielectric | -0.01844179Eh |
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 | -1949.28569834 | Eh |
| Nuclear Repulsion | 4490.61802367 | Eh |
| Electronic Energy | -6439.90372200 | Eh |
| One Electron Energy | -11661.73903578 | Eh |
| Two Electron Energy | 5221.83531377 | Eh |
| Potential Energy | -3812.76000426 | Eh |
| Kinetic Energy | 1863.47430592 | Eh |
| Virial Ratio | 2.04604914 | |
| MP2 Energy | -1952.26252783 | Eh |
| Dispersion correction | -0.064847327 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.58803 | 3.46303 | -0.12500 |
| y | -88.46475 | 85.52531 | -2.93944 |
| z | 57.68809 | -57.92556 | -0.23748 |
| μ [Debye] | 7.50254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.28569834 | Eh |
| CPCM Dielectric | -0.01844179 | Eh |
| Nuclear Repulsion | 4490.61802367 | Eh |
| MP2 Energy | -1952.26252783 | Eh |
| Dispersion correction | -0.064847327 | Eh |
Report data
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