GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-22-c5/3l-phdavephos-22-c5-orcasp 3l-phdavephos-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4326 |
| 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 | 2.098826 |
| Pd1 | C10 | 1.978759 |
| Pd1 | P31 | 2.282980 |
| Pd1 | O27 | 2.284338 |
| O2 | B4 | 1.330065 |
| H3 | O27 | 0.976747 |
| B4 | O5 | 1.397879 |
| B4 | O6 | 1.424620 |
| O5 | H29 | 0.974701 |
| O6 | H30 | 0.973005 |
| O7 | H8 | 0.986296 |
| O7 | H9 | 0.975744 |
| C10 | C12 | 1.425194 |
| C10 | C11 | 1.390477 |
| C11 | H22 | 1.099954 |
| C11 | C15 | 1.427978 |
| C12 | C13 | 1.387544 |
| C12 | H20 | 1.096715 |
| C13 | C14 | 1.424287 |
| C13 | H21 | 1.101682 |
| C14 | C15 | 1.443140 |
| C14 | C19 | 1.425997 |
| C15 | C16 | 1.426864 |
| C16 | H25 | 1.101579 |
| C16 | C17 | 1.387162 |
| C17 | H26 | 1.100886 |
| C17 | C18 | 1.422055 |
| C18 | C19 | 1.387501 |
| C18 | H23 | 1.100712 |
| C19 | H24 | 1.101683 |
| O27 | H28 | 1.011692 |
| P31 | C54 | 1.852654 |
| P31 | C43 | 1.846698 |
| P31 | C32 | 1.857796 |
| C32 | C33 | 1.408888 |
| C32 | C41 | 1.409263 |
| C33 | C35 | 1.402691 |
| C33 | H34 | 1.103219 |
| C35 | H36 | 1.100655 |
| C35 | C37 | 1.403423 |
| C37 | C39 | 1.404259 |
| C37 | H38 | 1.100593 |
| C39 | H40 | 1.100688 |
| C39 | C41 | 1.402529 |
| C41 | H42 | 1.099874 |
| C43 | C52 | 1.409816 |
| C43 | C44 | 1.406933 |
| C44 | H45 | 1.098330 |
| C44 | C46 | 1.404725 |
| C46 | H47 | 1.100886 |
| C46 | C48 | 1.401622 |
| C48 | C50 | 1.404392 |
| C48 | H49 | 1.100689 |
| C50 | C52 | 1.400240 |
| C50 | H51 | 1.100293 |
| C52 | H53 | 1.099420 |
| C54 | C63 | 1.428646 |
| C54 | C55 | 1.415075 |
| C55 | C56 | 1.398274 |
| C55 | H62 | 1.098220 |
| C56 | H57 | 1.099905 |
| C56 | C58 | 1.400859 |
| C58 | H59 | 1.100635 |
| C58 | C60 | 1.398163 |
| C60 | H61 | 1.100254 |
| C60 | C63 | 1.417564 |
| C63 | C64 | 1.491910 |
| C64 | C65 | 1.411280 |
| C64 | C73 | 1.428866 |
| C65 | H66 | 1.100932 |
| C65 | C67 | 1.399838 |
| C67 | H68 | 1.099787 |
| C67 | C69 | 1.400859 |
| C69 | H70 | 1.100864 |
| C69 | C71 | 1.399615 |
| C71 | C73 | 1.416765 |
| C71 | H72 | 1.096628 |
| C73 | N74 | 1.408602 |
| N74 | C79 | 1.466635 |
| N74 | C75 | 1.454274 |
| C75 | H78 | 1.119024 |
| C75 | H76 | 1.105991 |
| C75 | H77 | 1.105929 |
| C79 | H82 | 1.103918 |
| C79 | H81 | 1.107882 |
| C79 | H80 | 1.117165 |
Solvation input
| CPCM Dielectric | -0.02169436Eh |
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 | -2313.12998522 | Eh |
| Nuclear Repulsion | 6517.62551645 | Eh |
| Electronic Energy | -8830.75550167 | Eh |
| One Electron Energy | -16201.07113837 | Eh |
| Two Electron Energy | 7370.31563670 | Eh |
| Potential Energy | -4538.97871328 | Eh |
| Kinetic Energy | 2225.84872806 | Eh |
| Virial Ratio | 2.03921257 | |
| MP2 Energy | -2316.79928178 | Eh |
| Dispersion correction | -0.087909719 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.44035 | 54.05775 | -1.38259 |
| y | 94.19049 | -93.31457 | 0.87593 |
| z | -48.75301 | 50.08989 | 1.33688 |
| μ [Debye] | 5.37160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2313.12998522 | Eh |
| CPCM Dielectric | -0.02169436 | Eh |
| Nuclear Repulsion | 6517.62551645 | Eh |
| MP2 Energy | -2316.79928178 | Eh |
| Dispersion correction | -0.087909719 | Eh |
Report data
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