GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome05-c2/3h-ptbu3-6ome05-c2-orcasp 3h_ptbu3_6ome05_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5594 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 1.968855 |
| Pd1 | O2 | 2.146453 |
| Pd1 | P27 | 2.292721 |
| Pd1 | O7 | 2.225699 |
| O2 | H3 | 0.977386 |
| O2 | B4 | 1.548012 |
| B4 | O6 | 1.431679 |
| B4 | O7 | 1.530667 |
| B4 | O5 | 1.441470 |
| O5 | H26 | 0.972273 |
| O6 | H25 | 0.971632 |
| O7 | H8 | 0.976014 |
| C9 | C11 | 1.431073 |
| C9 | C10 | 1.391609 |
| C10 | C14 | 1.429875 |
| C10 | H21 | 1.102303 |
| C11 | C12 | 1.386669 |
| C11 | H19 | 1.100882 |
| C12 | C13 | 1.428963 |
| C12 | H20 | 1.101761 |
| C13 | C14 | 1.443790 |
| C13 | C18 | 1.418312 |
| C14 | C15 | 1.422344 |
| C15 | H23 | 1.101510 |
| C15 | C16 | 1.388894 |
| C16 | H24 | 1.098262 |
| C16 | C17 | 1.426191 |
| C17 | C18 | 1.395519 |
| C17 | O67 | 1.365288 |
| C18 | H22 | 1.100095 |
| P27 | C28 | 1.949034 |
| P27 | C54 | 1.942774 |
| P27 | C41 | 1.946912 |
| C28 | C29 | 1.542192 |
| C28 | C37 | 1.546684 |
| C28 | C33 | 1.539233 |
| C29 | H32 | 1.106154 |
| C29 | H30 | 1.110862 |
| C29 | H31 | 1.107158 |
| C33 | H35 | 1.106265 |
| C33 | H34 | 1.110863 |
| C33 | H36 | 1.105200 |
| C37 | H40 | 1.109983 |
| C37 | H39 | 1.111234 |
| C37 | H38 | 1.103988 |
| C41 | C46 | 1.542507 |
| C41 | C42 | 1.542162 |
| C41 | C50 | 1.541429 |
| C42 | H45 | 1.110404 |
| C42 | H44 | 1.104552 |
| C42 | H43 | 1.105466 |
| C46 | H49 | 1.110699 |
| C46 | H47 | 1.102243 |
| C46 | H48 | 1.102278 |
| C50 | H52 | 1.103722 |
| C50 | H51 | 1.110795 |
| C50 | H53 | 1.105999 |
| C54 | C55 | 1.539610 |
| C54 | C63 | 1.540731 |
| C54 | C59 | 1.542920 |
| C55 | H58 | 1.104113 |
| C55 | H56 | 1.111166 |
| C55 | H57 | 1.105506 |
| C59 | H60 | 1.108555 |
| C59 | H62 | 1.102573 |
| C59 | H61 | 1.110785 |
| C63 | H65 | 1.108440 |
| C63 | H64 | 1.105036 |
| C63 | H66 | 1.110554 |
| O67 | C68 | 1.412689 |
| C68 | H70 | 1.106162 |
| C68 | H69 | 1.113915 |
| C68 | H71 | 1.113832 |
Solvation input
| CPCM Dielectric | -0.01629382Eh |
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 | -1766.34133531 | Eh |
| Nuclear Repulsion | 3966.93606063 | Eh |
| Electronic Energy | -5733.27739594 | Eh |
| One Electron Energy | -10368.97399488 | Eh |
| Two Electron Energy | 4635.69659894 | Eh |
| Potential Energy | -3447.60615928 | Eh |
| Kinetic Energy | 1681.26482397 | Eh |
| Virial Ratio | 2.05060268 | |
| MP2 Energy | -1769.09927178 | Eh |
| Dispersion correction | -0.062796579 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.50042 | 36.31613 | 0.81571 |
| y | -94.72006 | 92.07169 | -2.64837 |
| z | 37.74776 | -37.03982 | 0.70794 |
| μ [Debye] | 7.26990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.34133531 | Eh |
| CPCM Dielectric | -0.01629382 | Eh |
| Nuclear Repulsion | 3966.93606063 | Eh |
| MP2 Energy | -1769.09927178 | Eh |
| Dispersion correction | -0.062796579 | Eh |
Report data
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