GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-24-t5/3k-phjohnphos-24-t5-orcasp 3k-phjohnphos-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4376 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.987988 |
| Pd1 | C10 | 2.023996 |
| Pd1 | O2 | 2.194790 |
| Pd1 | P31 | 2.383645 |
| O2 | B4 | 1.478583 |
| O2 | H3 | 0.977795 |
| B4 | O5 | 1.428099 |
| B4 | O6 | 1.410489 |
| B4 | O7 | 1.680833 |
| O5 | H30 | 0.971116 |
| O6 | H29 | 0.971462 |
| O7 | H9 | 0.991455 |
| O7 | H8 | 1.008110 |
| C10 | C12 | 1.435724 |
| C10 | C11 | 1.400050 |
| C11 | C15 | 1.430028 |
| C11 | H22 | 1.102969 |
| C12 | C13 | 1.386782 |
| C12 | H20 | 1.099409 |
| C13 | C14 | 1.427464 |
| C13 | H21 | 1.102387 |
| C14 | C15 | 1.442248 |
| C14 | C19 | 1.425121 |
| C15 | C16 | 1.425630 |
| C16 | H25 | 1.101751 |
| C16 | C17 | 1.387743 |
| C17 | C18 | 1.421181 |
| C17 | H26 | 1.100831 |
| C18 | H23 | 1.100711 |
| C18 | C19 | 1.388045 |
| C19 | H24 | 1.101615 |
| O27 | H28 | 0.977316 |
| P31 | C32 | 1.859620 |
| P31 | C53 | 1.843535 |
| P31 | C64 | 1.837539 |
| C32 | C33 | 1.431004 |
| C32 | C51 | 1.413346 |
| C33 | C34 | 1.488542 |
| C33 | C45 | 1.415901 |
| C34 | C35 | 1.411787 |
| C34 | C43 | 1.417108 |
| C35 | H42 | 1.098180 |
| C35 | C36 | 1.404109 |
| C36 | H37 | 1.099323 |
| C36 | C38 | 1.400216 |
| C38 | C40 | 1.408584 |
| C38 | H39 | 1.100429 |
| C40 | C43 | 1.404630 |
| C40 | H41 | 1.101527 |
| C43 | H44 | 1.099954 |
| C45 | C47 | 1.398083 |
| C45 | H46 | 1.099878 |
| C47 | H48 | 1.100436 |
| C47 | C49 | 1.402585 |
| C49 | C51 | 1.400000 |
| C49 | H50 | 1.100355 |
| C51 | H52 | 1.099982 |
| C53 | C62 | 1.408889 |
| C53 | C54 | 1.413108 |
| C54 | H55 | 1.101905 |
| C54 | C56 | 1.401487 |
| C56 | H57 | 1.100658 |
| C56 | C58 | 1.405296 |
| C58 | H59 | 1.100743 |
| C58 | C60 | 1.403146 |
| C60 | C62 | 1.404415 |
| C60 | H61 | 1.100798 |
| C62 | H63 | 1.100168 |
| C64 | C65 | 1.412517 |
| C64 | C73 | 1.410655 |
| C65 | C67 | 1.403462 |
| C65 | H66 | 1.105593 |
| C67 | C69 | 1.404412 |
| C67 | H68 | 1.100930 |
| C69 | H70 | 1.100968 |
| C69 | C71 | 1.404613 |
| C71 | H72 | 1.100831 |
| C71 | C73 | 1.403162 |
| C73 | H74 | 1.100579 |
Solvation input
| CPCM Dielectric | -0.01921208Eh |
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 | -2179.55743273 | Eh |
| Nuclear Repulsion | 5624.86176687 | Eh |
| Electronic Energy | -7804.41919960 | Eh |
| One Electron Energy | -14236.90155878 | Eh |
| Two Electron Energy | 6432.48235918 | Eh |
| Potential Energy | -4272.26880625 | Eh |
| Kinetic Energy | 2092.71137351 | Eh |
| Virial Ratio | 2.04149930 | |
| MP2 Energy | -2182.95801462 | Eh |
| Dispersion correction | -0.076737210 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.75508 | -34.82556 | 1.92952 |
| y | -23.65052 | 22.35394 | -1.29658 |
| z | -19.63085 | 19.17904 | -0.45181 |
| μ [Debye] | 6.01945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.55743273 | Eh |
| CPCM Dielectric | -0.01921208 | Eh |
| Nuclear Repulsion | 5624.86176687 | Eh |
| MP2 Energy | -2182.95801462 | Eh |
| Dispersion correction | -0.076737210 | Eh |
Report data
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