GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-39-t2-lig 9f-pcpr3-39-t2-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/375 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H41BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.206928 |
| Pd1 | O2 | 1.984296 |
| Pd1 | P28 | 2.400725 |
| Pd1 | C9 | 2.019452 |
| O2 | H3 | 0.978622 |
| O4 | H6 | 0.982132 |
| O4 | B7 | 1.393080 |
| O5 | B7 | 1.365561 |
| O5 | H26 | 0.992976 |
| B7 | O8 | 1.370300 |
| O8 | H27 | 0.973449 |
| C9 | C11 | 1.429151 |
| C9 | C10 | 1.394339 |
| C10 | H21 | 1.102675 |
| C10 | C14 | 1.427556 |
| C11 | C12 | 1.389066 |
| C11 | H19 | 1.101693 |
| C12 | H20 | 1.102303 |
| C12 | C13 | 1.425510 |
| C13 | C18 | 1.425611 |
| C13 | C14 | 1.443586 |
| C14 | C15 | 1.427250 |
| C15 | H24 | 1.101950 |
| C15 | C16 | 1.387481 |
| C16 | H25 | 1.100889 |
| C16 | C17 | 1.421962 |
| C17 | H22 | 1.100702 |
| C17 | C18 | 1.387664 |
| C18 | H23 | 1.101726 |
| P28 | C45 | 1.826350 |
| P28 | C37 | 1.824602 |
| P28 | C29 | 1.838400 |
| C29 | H36 | 1.103555 |
| C29 | C30 | 1.515125 |
| C29 | C33 | 1.514589 |
| C30 | H32 | 1.101157 |
| C30 | C33 | 1.507727 |
| C30 | H31 | 1.100805 |
| C33 | H35 | 1.101182 |
| C33 | H34 | 1.101377 |
| C37 | C39 | 1.520577 |
| C37 | H38 | 1.104120 |
| C37 | C42 | 1.520309 |
| C39 | H41 | 1.102016 |
| C39 | C42 | 1.500983 |
| C39 | H40 | 1.101330 |
| C42 | H44 | 1.106258 |
| C42 | H43 | 1.100998 |
| C45 | C50 | 1.517491 |
| C45 | H46 | 1.104271 |
| C45 | C47 | 1.519998 |
| C47 | C50 | 1.503693 |
| C47 | H48 | 1.104166 |
| C47 | H49 | 1.101355 |
| C50 | H51 | 1.105427 |
| C50 | H52 | 1.101031 |
| P53 | C62 | 1.839442 |
| P53 | C70 | 1.840494 |
| P53 | C54 | 1.864234 |
| C54 | C58 | 1.531200 |
| C54 | C55 | 1.507886 |
| C54 | H61 | 1.104885 |
| C55 | H56 | 1.101425 |
| C55 | C58 | 1.509355 |
| C55 | H57 | 1.101787 |
| C58 | H59 | 1.102133 |
| C58 | H60 | 1.102493 |
| C62 | H63 | 1.105302 |
| C62 | C67 | 1.518791 |
| C62 | C64 | 1.518745 |
| C64 | H65 | 1.101249 |
| C64 | C67 | 1.503631 |
| C64 | H66 | 1.101834 |
| C67 | H69 | 1.102844 |
| C67 | H68 | 1.100999 |
| C70 | H71 | 1.105610 |
| C70 | C72 | 1.522554 |
| C70 | C75 | 1.519226 |
| C72 | H74 | 1.101509 |
| C72 | C75 | 1.501227 |
| C72 | H73 | 1.101218 |
| C75 | H77 | 1.100890 |
| C75 | H76 | 1.100899 |
Solvation input
| CPCM Dielectric | -0.01875267Eh |
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 | -2222.75042285 | Eh |
| Nuclear Repulsion | 5072.41804623 | Eh |
| Electronic Energy | -7295.16846907 | Eh |
| One Electron Energy | -13202.21649688 | Eh |
| Two Electron Energy | 5907.04802780 | Eh |
| Potential Energy | -4359.39909348 | Eh |
| Kinetic Energy | 2136.64867063 | Eh |
| Virial Ratio | 2.04029757 | |
| MP2 Energy | -2225.79391299 | Eh |
| Dispersion correction | -0.069591055 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.59239 | -39.44906 | -1.85667 |
| y | 75.60274 | -72.74240 | 2.86034 |
| z | 49.05269 | -49.04636 | 0.00633 |
| μ [Debye] | 8.66780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2222.75042285 | Eh |
| CPCM Dielectric | -0.01875267 | Eh |
| Nuclear Repulsion | 5072.41804623 | Eh |
| MP2 Energy | -2225.79391299 | Eh |
| Dispersion correction | -0.069591055 | Eh |
Report data
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