GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-25-ts-t5-t6/3u-tbumephos-25-ts-t5-t6-orcasp 3u-tbumephos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3714 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.132685 |
| Pd1 | O27 | 2.000625 |
| Pd1 | C10 | 2.199995 |
| Pd1 | P31 | 2.340251 |
| O2 | B4 | 1.548851 |
| O2 | H3 | 0.976855 |
| B4 | O5 | 1.438270 |
| B4 | O7 | 1.522055 |
| B4 | O6 | 1.436474 |
| O5 | H30 | 0.971793 |
| O6 | H29 | 0.971525 |
| O7 | H8 | 1.269297 |
| O7 | H9 | 0.985857 |
| H8 | C10 | 1.384341 |
| C10 | C12 | 1.438219 |
| C10 | C11 | 1.399790 |
| C11 | C15 | 1.425558 |
| C11 | H22 | 1.103292 |
| C12 | H20 | 1.101269 |
| C12 | C13 | 1.384661 |
| C13 | C14 | 1.428918 |
| C13 | H21 | 1.102048 |
| C14 | C19 | 1.424060 |
| C14 | C15 | 1.443473 |
| C15 | C16 | 1.426161 |
| C16 | C17 | 1.387180 |
| C16 | H25 | 1.101460 |
| C17 | H26 | 1.100578 |
| C17 | C18 | 1.421213 |
| C18 | C19 | 1.388406 |
| C18 | H23 | 1.100708 |
| C19 | H24 | 1.101408 |
| O27 | H28 | 0.978490 |
| P31 | C45 | 1.945303 |
| P31 | C32 | 1.928541 |
| P31 | C58 | 1.856429 |
| C32 | C33 | 1.538624 |
| C32 | C41 | 1.538391 |
| C32 | C37 | 1.538949 |
| C33 | H34 | 1.103107 |
| C33 | H36 | 1.106644 |
| C33 | H35 | 1.111022 |
| C37 | H40 | 1.104517 |
| C37 | H39 | 1.110815 |
| C37 | H38 | 1.106790 |
| C41 | H43 | 1.111472 |
| C41 | H44 | 1.108120 |
| C41 | H42 | 1.105102 |
| C45 | C50 | 1.538443 |
| C45 | C54 | 1.541166 |
| C45 | C46 | 1.544667 |
| C46 | H47 | 1.106859 |
| C46 | H49 | 1.110938 |
| C46 | H48 | 1.107971 |
| C50 | H53 | 1.106277 |
| C50 | H52 | 1.106681 |
| C50 | H51 | 1.110809 |
| C54 | H55 | 1.111247 |
| C54 | H57 | 1.106366 |
| C54 | H56 | 1.107522 |
| C58 | C59 | 1.417058 |
| C58 | C67 | 1.424192 |
| C59 | C60 | 1.398090 |
| C59 | H66 | 1.096650 |
| C60 | C62 | 1.401378 |
| C60 | H61 | 1.100298 |
| C62 | H63 | 1.100530 |
| C62 | C64 | 1.397330 |
| C64 | C67 | 1.417466 |
| C64 | H65 | 1.100740 |
| C67 | C68 | 1.502413 |
| C68 | C69 | 1.426597 |
| C68 | C80 | 1.406926 |
| C69 | C70 | 1.502836 |
| C69 | C74 | 1.408537 |
| C70 | H72 | 1.112696 |
| C70 | H71 | 1.107558 |
| C70 | H73 | 1.107000 |
| C74 | H75 | 1.101693 |
| C74 | C76 | 1.403715 |
| C76 | H79 | 1.100840 |
| C76 | C77 | 1.402872 |
| C77 | C80 | 1.404791 |
| C77 | H78 | 1.099901 |
| C80 | H81 | 1.096033 |
Solvation input
| CPCM Dielectric | -0.01621832Eh |
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 | -2071.44671563 | Eh |
| Nuclear Repulsion | 5511.28014364 | Eh |
| Electronic Energy | -7582.72685927 | Eh |
| One Electron Energy | -13864.48139190 | Eh |
| Two Electron Energy | 6281.75453263 | Eh |
| Potential Energy | -4056.47071523 | Eh |
| Kinetic Energy | 1985.02399960 | Eh |
| Virial Ratio | 2.04353737 | |
| MP2 Energy | -2074.7469491 | Eh |
| Dispersion correction | -0.078967194 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.49046 | -39.23833 | 1.25213 |
| y | 10.53828 | -10.96682 | -0.42854 |
| z | 10.85383 | -9.81890 | 1.03493 |
| μ [Debye] | 4.27034 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.44671563 | Eh |
| CPCM Dielectric | -0.01621832 | Eh |
| Nuclear Repulsion | 5511.28014364 | Eh |
| MP2 Energy | -2074.7469491 | Eh |
| Dispersion correction | -0.078967194 | Eh |
Report data
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