GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome13-t1/3m-cyjohnphos-6ome13-t1-orcasp 3m_cyjohnphos_6ome13_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5428 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.091901 |
| Pd1 | C9 | 2.300170 |
| Pd1 | C10 | 2.364362 |
| Pd1 | O2 | 1.988505 |
| Pd1 | P27 | 2.296312 |
| O2 | H3 | 0.978635 |
| O4 | B7 | 1.570869 |
| O4 | H6 | 0.981018 |
| O5 | H25 | 0.972043 |
| O5 | B7 | 1.453804 |
| B7 | C9 | 1.648570 |
| B7 | O8 | 1.444563 |
| O8 | H26 | 0.973601 |
| C9 | C11 | 1.443875 |
| C9 | C10 | 1.417745 |
| C10 | H21 | 1.102950 |
| C10 | C14 | 1.440348 |
| C11 | H19 | 1.100587 |
| C11 | C12 | 1.378036 |
| C12 | C13 | 1.439097 |
| C12 | H20 | 1.101874 |
| C13 | C18 | 1.415557 |
| C13 | C14 | 1.441157 |
| C14 | C15 | 1.416944 |
| C15 | H23 | 1.100877 |
| C15 | C16 | 1.391738 |
| C16 | H24 | 1.098036 |
| C16 | C17 | 1.423364 |
| C17 | O83 | 1.362246 |
| C17 | C18 | 1.399015 |
| C18 | H22 | 1.099939 |
| P27 | C66 | 1.871890 |
| P27 | C28 | 1.849512 |
| P27 | C49 | 1.867538 |
| C28 | C37 | 1.424880 |
| C28 | C29 | 1.414948 |
| C29 | H30 | 1.099102 |
| C29 | C31 | 1.399711 |
| C31 | C33 | 1.402183 |
| C31 | H32 | 1.100306 |
| C33 | H34 | 1.100476 |
| C33 | C35 | 1.398531 |
| C35 | H36 | 1.100449 |
| C35 | C37 | 1.415157 |
| C37 | C38 | 1.489443 |
| C38 | C47 | 1.414184 |
| C38 | C39 | 1.410944 |
| C39 | C41 | 1.403894 |
| C39 | H40 | 1.096666 |
| C41 | C43 | 1.402390 |
| C41 | H42 | 1.100126 |
| C43 | C44 | 1.405241 |
| C43 | H46 | 1.100573 |
| C44 | H45 | 1.100029 |
| C44 | C47 | 1.404076 |
| C47 | H48 | 1.100862 |
| C49 | C63 | 1.537245 |
| C49 | H62 | 1.113175 |
| C49 | C50 | 1.538723 |
| C50 | H60 | 1.106823 |
| C50 | H61 | 1.113931 |
| C50 | C51 | 1.535024 |
| C51 | H53 | 1.112472 |
| C51 | C54 | 1.532491 |
| C51 | H52 | 1.110344 |
| C54 | C57 | 1.532863 |
| C54 | H56 | 1.113775 |
| C54 | H55 | 1.110348 |
| C57 | H59 | 1.110454 |
| C57 | H58 | 1.112890 |
| C57 | C63 | 1.537025 |
| C63 | H65 | 1.109372 |
| C63 | H64 | 1.112130 |
| C66 | H79 | 1.113960 |
| C66 | C67 | 1.539426 |
| C66 | C80 | 1.542707 |
| C67 | H77 | 1.109282 |
| C67 | C68 | 1.534663 |
| C67 | H78 | 1.108059 |
| C68 | H70 | 1.114731 |
| C68 | H69 | 1.110614 |
| C68 | C71 | 1.533457 |
| C71 | C74 | 1.532897 |
| C71 | H73 | 1.112195 |
| C71 | H72 | 1.110353 |
| C74 | H75 | 1.114343 |
| C74 | C80 | 1.534367 |
| C74 | H76 | 1.110285 |
| C80 | H82 | 1.110014 |
| C80 | H81 | 1.111967 |
| O83 | C84 | 1.414038 |
| C84 | H86 | 1.105909 |
| C84 | H87 | 1.113484 |
| C84 | H85 | 1.113515 |
Solvation input
| CPCM Dielectric | -0.01795411Eh |
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 | -2224.64508421 | Eh |
| Nuclear Repulsion | 6263.07162522 | Eh |
| Electronic Energy | -8487.71670942 | Eh |
| One Electron Energy | -15571.84808551 | Eh |
| Two Electron Energy | 7084.13137609 | Eh |
| Potential Energy | -4362.24062613 | Eh |
| Kinetic Energy | 2137.59554193 | Eh |
| Virial Ratio | 2.04072311 | |
| MP2 Energy | -2228.21066812 | Eh |
| Dispersion correction | -0.083996001 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.74453 | -44.87185 | 1.87268 |
| y | -4.64724 | 3.96585 | -0.68139 |
| z | 41.75730 | -42.09955 | -0.34225 |
| μ [Debye] | 5.13944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2224.64508421 | Eh |
| CPCM Dielectric | -0.01795411 | Eh |
| Nuclear Repulsion | 6263.07162522 | Eh |
| MP2 Energy | -2228.21066812 | Eh |
| Dispersion correction | -0.083996001 | Eh |
Report data
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