GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-16-t2-h2o/3l-phdavephos-16-t2-h2o-orcasp 3l-phdavephos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4338 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H37BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.129783 |
| Pd1 | C12 | 2.014330 |
| Pd1 | O7 | 2.015840 |
| Pd1 | P31 | 2.399919 |
| O2 | H3 | 0.985334 |
| O2 | B4 | 1.401958 |
| B4 | O5 | 1.354556 |
| B4 | O6 | 1.375156 |
| O5 | H29 | 1.005986 |
| O6 | H30 | 0.973419 |
| O7 | H8 | 0.978761 |
| O9 | H11 | 1.012839 |
| O9 | H10 | 0.975518 |
| C12 | C13 | 1.391022 |
| C12 | C14 | 1.429103 |
| C13 | C17 | 1.427234 |
| C13 | H24 | 1.100264 |
| C14 | C15 | 1.389678 |
| C14 | H22 | 1.101466 |
| C15 | C16 | 1.424986 |
| C15 | H23 | 1.102291 |
| C16 | C21 | 1.426105 |
| C16 | C17 | 1.443259 |
| C17 | C18 | 1.427321 |
| C18 | C19 | 1.387152 |
| C18 | H27 | 1.102089 |
| C19 | C20 | 1.422154 |
| C19 | H28 | 1.100966 |
| C20 | H25 | 1.100715 |
| C20 | C21 | 1.387441 |
| C21 | H26 | 1.101723 |
| P31 | C54 | 1.847500 |
| P31 | C43 | 1.843107 |
| P31 | C32 | 1.841682 |
| C32 | C33 | 1.410219 |
| C32 | C41 | 1.409674 |
| C33 | H34 | 1.100289 |
| C33 | C35 | 1.403045 |
| C35 | H36 | 1.100534 |
| C35 | C37 | 1.403974 |
| C37 | C39 | 1.404700 |
| C37 | H38 | 1.100623 |
| C39 | C41 | 1.403277 |
| C39 | H40 | 1.100768 |
| C41 | H42 | 1.100976 |
| C43 | C44 | 1.411001 |
| C43 | C52 | 1.413644 |
| C44 | H45 | 1.099794 |
| C44 | C46 | 1.404484 |
| C46 | H47 | 1.100786 |
| C46 | C48 | 1.403254 |
| C48 | H49 | 1.100665 |
| C48 | C50 | 1.404646 |
| C50 | C52 | 1.401511 |
| C50 | H51 | 1.100646 |
| C52 | H53 | 1.097999 |
| C54 | C63 | 1.423413 |
| C54 | C55 | 1.411562 |
| C55 | H62 | 1.099915 |
| C55 | C56 | 1.400891 |
| C56 | H57 | 1.100420 |
| C56 | C58 | 1.403784 |
| C58 | C60 | 1.400040 |
| C58 | H59 | 1.100689 |
| C60 | C63 | 1.412111 |
| C60 | H61 | 1.100328 |
| C63 | C64 | 1.494168 |
| C64 | C65 | 1.408337 |
| C64 | C73 | 1.438633 |
| C65 | C67 | 1.406034 |
| C65 | H66 | 1.098508 |
| C67 | C69 | 1.406132 |
| C67 | H68 | 1.099608 |
| C69 | H70 | 1.100610 |
| C69 | C71 | 1.397633 |
| C71 | C73 | 1.424372 |
| C71 | H72 | 1.097438 |
| C73 | N74 | 1.385791 |
| N74 | C79 | 1.450079 |
| N74 | C75 | 1.458456 |
| C75 | H77 | 1.110203 |
| C75 | H76 | 1.107206 |
| C75 | H78 | 1.112153 |
| C79 | H81 | 1.107853 |
| C79 | H82 | 1.107735 |
| C79 | H80 | 1.117054 |
Solvation input
| CPCM Dielectric | -0.02030872Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2313.11733763 | Eh |
| Nuclear Repulsion | 6464.04636479 | Eh |
| Electronic Energy | -8777.16370242 | Eh |
| One Electron Energy | -16092.76295596 | Eh |
| Two Electron Energy | 7315.59925354 | Eh |
| Potential Energy | -4538.87524980 | Eh |
| Kinetic Energy | 2225.75791217 | Eh |
| Virial Ratio | 2.03924929 | |
| MP2 Energy | -2316.77909487 | Eh |
| Dispersion correction | -0.085362886 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.49943 | 23.10423 | -2.39520 |
| y | 28.21302 | -27.68962 | 0.52340 |
| z | -40.94273 | 39.39778 | -1.54495 |
| μ [Debye] | 7.36586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.11733763 | Eh |
| CPCM Dielectric | -0.02030872 | Eh |
| Nuclear Repulsion | 6464.04636479 | Eh |
| MP2 Energy | -2316.77909487 | Eh |
| Dispersion correction | -0.085362886 | Eh |
Report data
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