GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-25-ts-t5-t6/3j-iprjohnphos-25-ts-t5-t6-orcasp 3j-iprjohnphos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4454 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.995280 |
| Pd1 | C10 | 2.186705 |
| Pd1 | O2 | 2.135453 |
| Pd1 | P31 | 2.306588 |
| O2 | B4 | 1.527532 |
| O2 | H3 | 0.976495 |
| B4 | O5 | 1.442813 |
| B4 | O7 | 1.540510 |
| B4 | O6 | 1.429021 |
| O5 | H30 | 0.972060 |
| O6 | H29 | 0.972283 |
| O7 | H9 | 0.981839 |
| O7 | H8 | 1.254462 |
| H8 | C10 | 1.395720 |
| C10 | C12 | 1.437828 |
| C10 | C11 | 1.402264 |
| C11 | C15 | 1.424572 |
| C11 | H22 | 1.103342 |
| C12 | H20 | 1.101549 |
| C12 | C13 | 1.385529 |
| C13 | C14 | 1.427759 |
| C13 | H21 | 1.102110 |
| C14 | C15 | 1.445056 |
| C14 | C19 | 1.424988 |
| C15 | C16 | 1.427167 |
| C16 | C17 | 1.386582 |
| C16 | H25 | 1.101619 |
| C17 | H26 | 1.100660 |
| C17 | C18 | 1.421952 |
| C18 | C19 | 1.387857 |
| C18 | H23 | 1.100765 |
| C19 | H24 | 1.101462 |
| O27 | H28 | 0.977372 |
| P31 | C63 | 1.877803 |
| P31 | C32 | 1.856201 |
| P31 | C53 | 1.879598 |
| C32 | C33 | 1.427713 |
| C32 | C51 | 1.415399 |
| C33 | C45 | 1.416608 |
| C33 | C34 | 1.492205 |
| C34 | C35 | 1.413202 |
| C34 | C43 | 1.413989 |
| C35 | C36 | 1.404566 |
| C35 | H42 | 1.100245 |
| C36 | H37 | 1.099987 |
| C36 | C38 | 1.405432 |
| C38 | H39 | 1.100921 |
| C38 | C40 | 1.404702 |
| C40 | H41 | 1.100081 |
| C40 | C43 | 1.402603 |
| C43 | H44 | 1.095599 |
| C45 | C47 | 1.397868 |
| C45 | H46 | 1.100262 |
| C47 | H48 | 1.100438 |
| C47 | C49 | 1.401924 |
| C49 | C51 | 1.399514 |
| C49 | H50 | 1.100331 |
| C51 | H52 | 1.098793 |
| C53 | C55 | 1.532419 |
| C53 | C59 | 1.535253 |
| C53 | H54 | 1.111582 |
| C55 | H56 | 1.108251 |
| C55 | H58 | 1.109706 |
| C55 | H57 | 1.107512 |
| C59 | H61 | 1.109618 |
| C59 | H60 | 1.107910 |
| C59 | H62 | 1.109658 |
| C63 | C69 | 1.530366 |
| C63 | C65 | 1.532128 |
| C63 | H64 | 1.111672 |
| C65 | H67 | 1.110505 |
| C65 | H68 | 1.109715 |
| C65 | H66 | 1.106084 |
| C69 | H70 | 1.107665 |
| C69 | H71 | 1.110092 |
| C69 | H72 | 1.109180 |
Solvation input
| CPCM Dielectric | -0.01764387Eh |
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 | -1953.93718525 | Eh |
| Nuclear Repulsion | 4765.02320457 | Eh |
| Electronic Energy | -6718.96038982 | Eh |
| One Electron Energy | -12216.21332549 | Eh |
| Two Electron Energy | 5497.25293567 | Eh |
| Potential Energy | -3821.97415755 | Eh |
| Kinetic Energy | 1868.03697229 | Eh |
| Virial Ratio | 2.04598421 | |
| MP2 Energy | -1956.98752802 | Eh |
| Dispersion correction | -0.069715458 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.51995 | -23.55250 | 1.96745 |
| y | -8.81300 | 8.04580 | -0.76720 |
| z | 10.52326 | -10.33320 | 0.19006 |
| μ [Debye] | 5.38932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.93718525 | Eh |
| CPCM Dielectric | -0.01764387 | Eh |
| Nuclear Repulsion | 4765.02320457 | Eh |
| MP2 Energy | -1956.98752802 | Eh |
| Dispersion correction | -0.069715458 | Eh |
Report data
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