GENERAL INFO
| Title: | /3a-pph3/3a-pph3-24-t5/3a-pph3-24-t5-orcasp 3a-pph3-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5170 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.039184 |
| Pd1 | O27 | 1.985908 |
| Pd1 | O2 | 2.178849 |
| Pd1 | P31 | 2.367973 |
| O2 | B4 | 1.486953 |
| O2 | H3 | 0.981493 |
| B4 | O6 | 1.404555 |
| B4 | O7 | 1.687891 |
| B4 | O5 | 1.426474 |
| O5 | H30 | 0.972813 |
| O6 | H29 | 0.971992 |
| O7 | H8 | 1.015515 |
| O7 | H9 | 0.980465 |
| C10 | C11 | 1.399611 |
| C10 | C12 | 1.435401 |
| C11 | H22 | 1.103562 |
| C11 | C15 | 1.428503 |
| C12 | H20 | 1.101006 |
| C12 | C13 | 1.386835 |
| C13 | C14 | 1.426719 |
| C13 | H21 | 1.102411 |
| C14 | C19 | 1.425229 |
| C14 | C15 | 1.442856 |
| C15 | C16 | 1.426346 |
| C16 | H25 | 1.101574 |
| C16 | C17 | 1.387338 |
| C17 | C18 | 1.421521 |
| C17 | H26 | 1.100795 |
| C18 | C19 | 1.387713 |
| C18 | H23 | 1.100704 |
| C19 | H24 | 1.101593 |
| O27 | H28 | 0.977917 |
| P31 | C43 | 1.842989 |
| P31 | C54 | 1.836579 |
| P31 | C32 | 1.836154 |
| C32 | C41 | 1.408446 |
| C32 | C33 | 1.412727 |
| C33 | C35 | 1.402406 |
| C33 | H34 | 1.102293 |
| C35 | H36 | 1.100939 |
| C35 | C37 | 1.404895 |
| C37 | C39 | 1.403315 |
| C37 | H38 | 1.100788 |
| C39 | C41 | 1.403594 |
| C39 | H40 | 1.100750 |
| C41 | H42 | 1.100038 |
| C43 | C52 | 1.407758 |
| C43 | C44 | 1.415776 |
| C44 | H45 | 1.102831 |
| C44 | C46 | 1.403634 |
| C46 | C48 | 1.404746 |
| C46 | H47 | 1.100655 |
| C48 | C49 | 1.403516 |
| C48 | H51 | 1.100315 |
| C49 | H50 | 1.100852 |
| C49 | C52 | 1.403849 |
| C52 | H53 | 1.099675 |
| C54 | C55 | 1.410976 |
| C54 | C63 | 1.410727 |
| C55 | C57 | 1.403491 |
| C55 | H56 | 1.107862 |
| C57 | C59 | 1.404419 |
| C57 | H58 | 1.100951 |
| C59 | H60 | 1.101004 |
| C59 | C61 | 1.405003 |
| C61 | C63 | 1.402895 |
| C61 | H62 | 1.100878 |
| C63 | H64 | 1.100888 |
Solvation input
| CPCM Dielectric | -0.01925547Eh |
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 | -1949.23068582 | Eh |
| Nuclear Repulsion | 4352.98005321 | Eh |
| Electronic Energy | -6302.21073903 | Eh |
| One Electron Energy | -11387.07034873 | Eh |
| Two Electron Energy | 5084.85960970 | Eh |
| Potential Energy | -3812.58739087 | Eh |
| Kinetic Energy | 1863.35670505 | Eh |
| Virial Ratio | 2.04608564 | |
| MP2 Energy | -1952.2020608 | Eh |
| Dispersion correction | -0.061528861 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.43518 | -31.68076 | 1.75442 |
| y | -6.81770 | 7.60609 | 0.78839 |
| z | 21.73272 | -20.57416 | 1.15857 |
| μ [Debye] | 5.70736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1949.23068582 | Eh |
| CPCM Dielectric | -0.01925547 | Eh |
| Nuclear Repulsion | 4352.98005321 | Eh |
| MP2 Energy | -1952.2020608 | Eh |
| Dispersion correction | -0.061528861 | Eh |
Report data
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