GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome12-ts-rxt-t1/3m-cyjohnphos-6ome12-ts-rxt-t1-orcasp 3m_cyjohnphos_6ome12_ts_rxt_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5430 |
| 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 | O2 | 1.995953 |
| Pd1 | O4 | 2.106021 |
| Pd1 | P27 | 2.206559 |
| O2 | H3 | 0.980729 |
| O4 | B7 | 1.613202 |
| O4 | H6 | 0.981044 |
| O5 | B7 | 1.429096 |
| O5 | H25 | 0.970596 |
| B7 | C9 | 1.633985 |
| B7 | O8 | 1.464878 |
| O8 | H26 | 0.972756 |
| C9 | C11 | 1.436386 |
| C9 | C10 | 1.399958 |
| C10 | C14 | 1.428929 |
| C10 | H21 | 1.102267 |
| C11 | H19 | 1.103032 |
| C11 | C12 | 1.383635 |
| C12 | C13 | 1.430957 |
| C12 | H20 | 1.101980 |
| C13 | C14 | 1.443971 |
| C13 | C18 | 1.416865 |
| C14 | C15 | 1.422057 |
| C15 | C16 | 1.390487 |
| C15 | H23 | 1.101459 |
| C16 | H24 | 1.098127 |
| C16 | C17 | 1.425286 |
| C17 | O83 | 1.364546 |
| C17 | C18 | 1.397051 |
| C18 | H22 | 1.100353 |
| P27 | C62 | 1.846379 |
| P27 | C45 | 1.862774 |
| P27 | C28 | 1.864422 |
| C28 | H44 | 1.111728 |
| C28 | C29 | 1.539798 |
| C28 | C41 | 1.538229 |
| C29 | H39 | 1.111923 |
| C29 | C30 | 1.534524 |
| C29 | H40 | 1.107810 |
| C30 | C32 | 1.534179 |
| C30 | H38 | 1.112768 |
| C30 | H31 | 1.110172 |
| C32 | H33 | 1.110254 |
| C32 | C35 | 1.534525 |
| C32 | H34 | 1.113753 |
| C35 | H37 | 1.113113 |
| C35 | H36 | 1.110444 |
| C35 | C41 | 1.536764 |
| C41 | H42 | 1.110083 |
| C41 | H43 | 1.108770 |
| C45 | H61 | 1.112637 |
| C45 | C46 | 1.538550 |
| C45 | C58 | 1.540940 |
| C46 | H47 | 1.111525 |
| C46 | C49 | 1.536949 |
| C46 | H48 | 1.109081 |
| C49 | H57 | 1.113552 |
| C49 | C51 | 1.534191 |
| C49 | H50 | 1.110341 |
| C51 | H53 | 1.110204 |
| C51 | H52 | 1.113651 |
| C51 | C54 | 1.533571 |
| C54 | H56 | 1.113564 |
| C54 | C58 | 1.533677 |
| C54 | H55 | 1.109166 |
| C58 | H59 | 1.109859 |
| C58 | H60 | 1.107252 |
| C62 | C63 | 1.425289 |
| C62 | C81 | 1.411613 |
| C63 | C64 | 1.492851 |
| C63 | C75 | 1.409932 |
| C64 | C65 | 1.410656 |
| C64 | C73 | 1.411555 |
| C65 | C66 | 1.403588 |
| C65 | H72 | 1.100751 |
| C66 | H67 | 1.100543 |
| C66 | C68 | 1.404176 |
| C68 | H69 | 1.100377 |
| C68 | C70 | 1.405214 |
| C70 | H71 | 1.099959 |
| C70 | C73 | 1.405153 |
| C73 | H74 | 1.100731 |
| C75 | H76 | 1.100677 |
| C75 | C77 | 1.401157 |
| C77 | H80 | 1.100362 |
| C77 | C78 | 1.400571 |
| C78 | H79 | 1.100258 |
| C78 | C81 | 1.401317 |
| C81 | H82 | 1.097295 |
| O83 | C84 | 1.413504 |
| C84 | H86 | 1.113504 |
| C84 | H85 | 1.106079 |
| C84 | H87 | 1.113735 |
Solvation input
| CPCM Dielectric | -0.02025441Eh |
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 | -2224.63311402 | Eh |
| Nuclear Repulsion | 6262.38556078 | Eh |
| Electronic Energy | -8487.01867480 | Eh |
| One Electron Energy | -15569.42777265 | Eh |
| Two Electron Energy | 7082.40909785 | Eh |
| Potential Energy | -4362.26795428 | Eh |
| Kinetic Energy | 2137.63484026 | Eh |
| Virial Ratio | 2.04069838 | |
| MP2 Energy | -2228.19765177 | Eh |
| Dispersion correction | -0.085339291 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.40746 | 56.60542 | -2.80203 |
| y | -84.05032 | 82.76925 | -1.28107 |
| z | 58.12036 | -57.55163 | 0.56872 |
| μ [Debye] | 7.96358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2224.63311402 | Eh |
| CPCM Dielectric | -0.02025441 | Eh |
| Nuclear Repulsion | 6262.38556078 | Eh |
| MP2 Energy | -2228.19765177 | Eh |
| Dispersion correction | -0.085339291 | Eh |
Report data
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