GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-08-c3-boh3/9b-cptjohnphos-08-c3-boh3-orcasp 9b-cptjohnphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3156 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.198750 |
| Pd1 | C17 | 1.981505 |
| Pd1 | O7 | 2.187886 |
| Pd1 | P31 | 2.252516 |
| O2 | H3 | 0.974409 |
| O2 | B4 | 1.501599 |
| B4 | O7 | 1.534354 |
| B4 | O5 | 1.442065 |
| B4 | O6 | 1.467885 |
| O5 | H29 | 0.971353 |
| O6 | H30 | 0.971745 |
| O7 | H8 | 0.979878 |
| O9 | H11 | 1.023130 |
| O9 | H10 | 0.989911 |
| H12 | C14 | 1.101705 |
| H13 | C15 | 1.101995 |
| C14 | C15 | 1.388185 |
| C14 | C17 | 1.430979 |
| C15 | C18 | 1.426034 |
| H16 | C19 | 1.101587 |
| C17 | C20 | 1.390286 |
| C18 | C19 | 1.425142 |
| C18 | C21 | 1.442544 |
| C19 | C22 | 1.387627 |
| C20 | H24 | 1.100599 |
| C20 | C21 | 1.428409 |
| C21 | C25 | 1.426378 |
| C22 | H23 | 1.100588 |
| C22 | C26 | 1.421487 |
| C25 | H27 | 1.101793 |
| C25 | C26 | 1.387469 |
| C26 | H28 | 1.100825 |
| P31 | C53 | 1.873008 |
| P31 | C32 | 1.864904 |
| P31 | C67 | 1.859298 |
| C32 | C51 | 1.414526 |
| C32 | C33 | 1.422939 |
| C33 | C40 | 1.486700 |
| C33 | C34 | 1.416163 |
| C34 | H35 | 1.100419 |
| C34 | C36 | 1.397665 |
| C36 | C38 | 1.402582 |
| C36 | H37 | 1.100438 |
| C38 | C51 | 1.398938 |
| C38 | H39 | 1.100333 |
| C40 | C49 | 1.411961 |
| C40 | C41 | 1.414639 |
| C41 | C42 | 1.403615 |
| C41 | H48 | 1.101379 |
| C42 | C43 | 1.404081 |
| C42 | H47 | 1.099658 |
| C43 | H44 | 1.099835 |
| C43 | C45 | 1.401599 |
| C45 | C49 | 1.405487 |
| C45 | H46 | 1.099894 |
| C49 | H50 | 1.099370 |
| C51 | H52 | 1.100559 |
| C53 | C64 | 1.543955 |
| C53 | H54 | 1.112193 |
| C53 | C55 | 1.558583 |
| C55 | H56 | 1.107530 |
| C55 | H63 | 1.105901 |
| C55 | C57 | 1.552038 |
| C57 | C59 | 1.539659 |
| C57 | H62 | 1.109850 |
| C57 | H58 | 1.108427 |
| C59 | C64 | 1.534392 |
| C59 | H61 | 1.109363 |
| C59 | H60 | 1.112344 |
| C64 | H66 | 1.112514 |
| C64 | H65 | 1.108233 |
| C67 | C69 | 1.557841 |
| C67 | H68 | 1.110775 |
| C67 | C78 | 1.543032 |
| C69 | C71 | 1.548675 |
| C69 | H77 | 1.105900 |
| C69 | H70 | 1.108681 |
| C71 | H72 | 1.108097 |
| C71 | H76 | 1.108164 |
| C71 | C73 | 1.537869 |
| C73 | H74 | 1.112231 |
| C73 | H75 | 1.108550 |
| C73 | C78 | 1.535660 |
| C78 | H79 | 1.108164 |
| C78 | H80 | 1.107752 |
Solvation input
| CPCM Dielectric | -0.01741515Eh |
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 | -2108.34930487 | Eh |
| Nuclear Repulsion | 5690.61026945 | Eh |
| Electronic Energy | -7798.95957432 | Eh |
| One Electron Energy | -14272.48541762 | Eh |
| Two Electron Energy | 6473.52584329 | Eh |
| Potential Energy | -4130.24602310 | Eh |
| Kinetic Energy | 2021.89671823 | Eh |
| Virial Ratio | 2.04275816 | |
| MP2 Energy | -2111.69437082 | Eh |
| Dispersion correction | -0.080701640 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.98254 | -8.87201 | -0.88947 |
| y | 73.95022 | -71.53990 | 2.41032 |
| z | -10.89294 | 11.10045 | 0.20751 |
| μ [Debye] | 6.55167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2108.34930487 | Eh |
| CPCM Dielectric | -0.01741515 | Eh |
| Nuclear Repulsion | 5690.61026945 | Eh |
| MP2 Energy | -2111.69437082 | Eh |
| Dispersion correction | -0.080701640 | Eh |
Report data
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