GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome16-t2-h2o/3h-ptbu3-6ome16-t2-h2o-orcasp 3h_ptbu3_6ome16_t2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5572 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.009081 |
| Pd1 | O7 | 2.025729 |
| Pd1 | O2 | 2.204672 |
| Pd1 | P30 | 2.478623 |
| O2 | B4 | 1.427041 |
| O2 | H3 | 0.977018 |
| B4 | O6 | 1.373840 |
| B4 | O5 | 1.346613 |
| O5 | H28 | 1.007882 |
| O6 | H29 | 0.973643 |
| O7 | H8 | 0.979021 |
| O9 | H10 | 0.973353 |
| O9 | H11 | 1.021584 |
| C12 | C13 | 1.391533 |
| C12 | C14 | 1.431384 |
| C13 | H24 | 1.102193 |
| C13 | C17 | 1.429805 |
| C14 | C15 | 1.388159 |
| C14 | H22 | 1.103259 |
| C15 | H23 | 1.102000 |
| C15 | C16 | 1.428263 |
| C16 | C21 | 1.418836 |
| C16 | C17 | 1.443836 |
| C17 | C18 | 1.422519 |
| C18 | H26 | 1.101388 |
| C18 | C19 | 1.388619 |
| C19 | H27 | 1.098302 |
| C19 | C20 | 1.426589 |
| C20 | O70 | 1.365543 |
| C20 | C21 | 1.395211 |
| C21 | H25 | 1.100141 |
| P30 | C57 | 1.940614 |
| P30 | C44 | 1.949202 |
| P30 | C31 | 1.942637 |
| C31 | C40 | 1.538484 |
| C31 | C36 | 1.546143 |
| C31 | C32 | 1.542255 |
| C32 | H33 | 1.105726 |
| C32 | H35 | 1.110699 |
| C32 | H34 | 1.108175 |
| C36 | H37 | 1.106422 |
| C36 | H39 | 1.111562 |
| C36 | H38 | 1.102604 |
| C40 | H41 | 1.104578 |
| C40 | H43 | 1.111536 |
| C40 | H42 | 1.106771 |
| C44 | C45 | 1.545926 |
| C44 | C53 | 1.537670 |
| C44 | C49 | 1.542112 |
| C45 | H46 | 1.111282 |
| C45 | H48 | 1.103142 |
| C45 | H47 | 1.111834 |
| C49 | H51 | 1.110929 |
| C49 | H50 | 1.106048 |
| C49 | H52 | 1.105503 |
| C53 | H55 | 1.105946 |
| C53 | H56 | 1.111698 |
| C53 | H54 | 1.105790 |
| C57 | C58 | 1.541038 |
| C57 | C66 | 1.538416 |
| C57 | C62 | 1.542867 |
| C58 | H60 | 1.108119 |
| C58 | H61 | 1.105218 |
| C58 | H59 | 1.110638 |
| C62 | H65 | 1.101918 |
| C62 | H63 | 1.111211 |
| C62 | H64 | 1.105037 |
| C66 | H67 | 1.111647 |
| C66 | H69 | 1.106083 |
| C66 | H68 | 1.104728 |
| O70 | C71 | 1.412569 |
| C71 | H73 | 1.106207 |
| C71 | H72 | 1.113849 |
| C71 | H74 | 1.113900 |
Solvation input
| CPCM Dielectric | -0.01596217Eh |
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 | -1842.56864397 | Eh |
| Nuclear Repulsion | 4173.70839186 | Eh |
| Electronic Energy | -6016.27703583 | Eh |
| One Electron Energy | -10887.37705308 | Eh |
| Two Electron Energy | 4871.10001725 | Eh |
| Potential Energy | -3599.87002679 | Eh |
| Kinetic Energy | 1757.30138281 | Eh |
| Virial Ratio | 2.04852171 | |
| MP2 Energy | -1845.44446544 | Eh |
| Dispersion correction | -0.063774103 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.91154 | 9.09269 | -1.81885 |
| y | 13.80223 | -13.23213 | 0.57011 |
| z | 0.13058 | 0.47374 | 0.60431 |
| μ [Debye] | 5.08259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.56864397 | Eh |
| CPCM Dielectric | -0.01596217 | Eh |
| Nuclear Repulsion | 4173.70839186 | Eh |
| MP2 Energy | -1845.44446544 | Eh |
| Dispersion correction | -0.063774103 | Eh |
Report data
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