GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-16-t2-h2o 9d-mejohnphos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/498 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.021430 |
| Pd1 | P31 | 2.376204 |
| Pd1 | O2 | 2.161383 |
| Pd1 | C12 | 2.014402 |
| O2 | B4 | 1.402529 |
| O2 | H3 | 0.981088 |
| B4 | O5 | 1.352724 |
| B4 | O6 | 1.375757 |
| O5 | H29 | 1.010036 |
| O6 | H30 | 0.973377 |
| O7 | H8 | 0.978502 |
| O9 | H10 | 0.974831 |
| O9 | H11 | 1.020401 |
| C12 | C14 | 1.430267 |
| C12 | C13 | 1.393046 |
| C13 | H24 | 1.102568 |
| C13 | C17 | 1.428080 |
| C14 | C15 | 1.389735 |
| C14 | H22 | 1.102840 |
| C15 | H23 | 1.102472 |
| C15 | C16 | 1.425384 |
| C16 | C21 | 1.425949 |
| C16 | C17 | 1.443568 |
| C17 | C18 | 1.426936 |
| C18 | H27 | 1.101755 |
| C18 | C19 | 1.387075 |
| C19 | C20 | 1.422049 |
| C19 | H28 | 1.100944 |
| C20 | H25 | 1.100702 |
| C20 | C21 | 1.387283 |
| C21 | H26 | 1.101756 |
| P31 | C32 | 1.848376 |
| P31 | C53 | 1.847825 |
| P31 | C57 | 1.834754 |
| C32 | C51 | 1.409950 |
| C32 | C33 | 1.422213 |
| C33 | C45 | 1.409651 |
| C33 | C34 | 1.495449 |
| C34 | C43 | 1.414762 |
| C34 | C35 | 1.410081 |
| C35 | H36 | 1.100871 |
| C35 | C37 | 1.404536 |
| C37 | H38 | 1.100381 |
| C37 | C39 | 1.407837 |
| C39 | C41 | 1.406180 |
| C39 | H40 | 1.100641 |
| C41 | C43 | 1.405469 |
| C41 | H42 | 1.099921 |
| C43 | H44 | 1.100021 |
| C45 | H46 | 1.100780 |
| C45 | C47 | 1.402060 |
| C47 | C48 | 1.401688 |
| C47 | H50 | 1.100486 |
| C48 | C51 | 1.402323 |
| C48 | H49 | 1.100564 |
| C51 | H52 | 1.099272 |
| C53 | H54 | 1.107597 |
| C53 | H56 | 1.106423 |
| C53 | H55 | 1.108010 |
| C57 | H60 | 1.107585 |
| C57 | H59 | 1.108310 |
| C57 | H58 | 1.106804 |
Solvation input
| CPCM Dielectric | -0.01691530Eh |
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 | -1797.28545188 | Eh |
| Nuclear Repulsion | 3830.55217314 | Eh |
| Electronic Energy | -5627.83762502 | Eh |
| One Electron Energy | -10139.77202677 | Eh |
| Two Electron Energy | 4511.93440175 | Eh |
| Potential Energy | -3509.43712268 | Eh |
| Kinetic Energy | 1712.15167080 | Eh |
| Virial Ratio | 2.04972327 | |
| MP2 Energy | -1799.99868547 | Eh |
| Dispersion correction | -0.057794114 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.56690 | -0.42233 | -1.98924 |
| y | -24.16863 | 23.76398 | -0.40465 |
| z | 31.70762 | -30.56364 | 1.14397 |
| μ [Debye] | 5.92271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.28545188 | Eh |
| CPCM Dielectric | -0.0169153 | Eh |
| Nuclear Repulsion | 3830.55217314 | Eh |
| MP2 Energy | -1799.99868547 | Eh |
| Dispersion correction | -0.057794114 | Eh |
Report data
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