GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-13-t1/3k-phjohnphos-13-t1-orcasp 3k-phjohnphos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4398 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.981273 |
| Pd1 | C9 | 2.290943 |
| Pd1 | C10 | 2.330992 |
| Pd1 | O4 | 2.095462 |
| Pd1 | P28 | 2.290270 |
| O2 | H3 | 0.979200 |
| O4 | B7 | 1.569192 |
| O4 | H6 | 0.980752 |
| O5 | B7 | 1.450432 |
| O5 | H26 | 0.971979 |
| B7 | O8 | 1.444907 |
| B7 | C9 | 1.649466 |
| O8 | H27 | 0.973898 |
| C9 | C11 | 1.442140 |
| C9 | C10 | 1.420385 |
| C10 | C14 | 1.441462 |
| C10 | H21 | 1.104007 |
| C11 | H19 | 1.100321 |
| C11 | C12 | 1.378958 |
| C12 | C13 | 1.436974 |
| C12 | H20 | 1.102125 |
| C13 | C14 | 1.439275 |
| C13 | C18 | 1.423307 |
| C14 | C15 | 1.419928 |
| C15 | H24 | 1.100560 |
| C15 | C16 | 1.390681 |
| C16 | H25 | 1.100605 |
| C16 | C17 | 1.417679 |
| C17 | C18 | 1.390202 |
| C17 | H22 | 1.100563 |
| C18 | H23 | 1.101368 |
| P28 | C29 | 1.846503 |
| P28 | C50 | 1.833484 |
| P28 | C61 | 1.838159 |
| C29 | C38 | 1.426053 |
| C29 | C30 | 1.410768 |
| C30 | H31 | 1.099874 |
| C30 | C32 | 1.400643 |
| C32 | H33 | 1.100267 |
| C32 | C34 | 1.402163 |
| C34 | C36 | 1.399400 |
| C34 | H35 | 1.100496 |
| C36 | C38 | 1.414034 |
| C36 | H37 | 1.100344 |
| C38 | C39 | 1.487830 |
| C39 | C48 | 1.416136 |
| C39 | C40 | 1.412939 |
| C40 | H41 | 1.098822 |
| C40 | C42 | 1.404081 |
| C42 | H43 | 1.099689 |
| C42 | C44 | 1.402126 |
| C44 | H47 | 1.100705 |
| C44 | C45 | 1.404862 |
| C45 | C48 | 1.402528 |
| C45 | H46 | 1.100280 |
| C48 | H49 | 1.101313 |
| C50 | C59 | 1.411030 |
| C50 | C51 | 1.412992 |
| C51 | C53 | 1.402012 |
| C51 | H52 | 1.100815 |
| C53 | C55 | 1.404708 |
| C53 | H54 | 1.100737 |
| C55 | C57 | 1.403725 |
| C55 | H56 | 1.100852 |
| C57 | C59 | 1.403381 |
| C57 | H58 | 1.100664 |
| C59 | H60 | 1.100108 |
| C61 | C70 | 1.412059 |
| C61 | C62 | 1.410733 |
| C62 | C64 | 1.403384 |
| C62 | H63 | 1.100291 |
| C64 | C66 | 1.403804 |
| C64 | H65 | 1.100724 |
| C66 | C68 | 1.404402 |
| C66 | H67 | 1.100872 |
| C68 | H69 | 1.100678 |
| C68 | C70 | 1.402474 |
| C70 | H71 | 1.104036 |
Solvation input
| CPCM Dielectric | -0.01949590Eh |
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 | -2103.30042630 | Eh |
| Nuclear Repulsion | 5464.44390808 | Eh |
| Electronic Energy | -7567.74433437 | Eh |
| One Electron Energy | -13811.63727123 | Eh |
| Two Electron Energy | 6243.89293686 | Eh |
| Potential Energy | -4119.97232137 | Eh |
| Kinetic Energy | 2016.67189507 | Eh |
| Virial Ratio | 2.04295619 | |
| MP2 Energy | -2106.58227991 | Eh |
| Dispersion correction | -0.076160820 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.74458 | -41.71214 | 1.03244 |
| y | 13.32301 | -12.63826 | 0.68475 |
| z | -26.99285 | 25.92049 | -1.07237 |
| μ [Debye] | 4.16480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.3004263 | Eh |
| CPCM Dielectric | -0.0194959 | Eh |
| Nuclear Repulsion | 5464.44390808 | Eh |
| MP2 Energy | -2106.58227991 | Eh |
| Dispersion correction | -0.076160820 | Eh |
Report data
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