GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-03-c1/3d-pcpt3-03-c1-orcasp 3d-pcpt3-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4958 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.112309 |
| Pd1 | P28 | 2.265525 |
| Pd1 | O2 | 2.012727 |
| Pd1 | C9 | 2.287647 |
| Pd1 | C10 | 2.356382 |
| O2 | H3 | 0.978564 |
| O4 | H6 | 0.979623 |
| O4 | B7 | 1.576382 |
| O5 | H27 | 0.973156 |
| O5 | B7 | 1.445064 |
| B7 | C9 | 1.657605 |
| B7 | O8 | 1.437206 |
| O8 | H26 | 0.971419 |
| C9 | C11 | 1.442363 |
| C9 | C10 | 1.421549 |
| C10 | H21 | 1.104230 |
| C10 | C14 | 1.445029 |
| C11 | C12 | 1.376899 |
| C11 | H19 | 1.101181 |
| C12 | C13 | 1.437701 |
| C12 | H20 | 1.102540 |
| C13 | C14 | 1.437688 |
| C13 | C18 | 1.421712 |
| C14 | C15 | 1.419679 |
| C15 | H24 | 1.101157 |
| C15 | C16 | 1.392500 |
| C16 | H25 | 1.100482 |
| C16 | C17 | 1.416495 |
| C17 | H22 | 1.100548 |
| C17 | C18 | 1.391946 |
| C18 | H23 | 1.101480 |
| P28 | C43 | 1.865903 |
| P28 | C29 | 1.863031 |
| P28 | C57 | 1.857866 |
| C29 | H42 | 1.112319 |
| C29 | C30 | 1.547975 |
| C29 | C39 | 1.564768 |
| C30 | H37 | 1.106359 |
| C30 | H38 | 1.107775 |
| C30 | C31 | 1.534344 |
| C31 | C34 | 1.535804 |
| C31 | H32 | 1.108559 |
| C31 | H33 | 1.112426 |
| C34 | C39 | 1.547736 |
| C34 | H35 | 1.107925 |
| C34 | H36 | 1.111752 |
| C39 | H40 | 1.107803 |
| C39 | H41 | 1.110573 |
| C43 | C54 | 1.562783 |
| C43 | C45 | 1.556718 |
| C43 | H44 | 1.109682 |
| C45 | H53 | 1.107109 |
| C45 | H46 | 1.110714 |
| C45 | C47 | 1.533623 |
| C47 | H52 | 1.112919 |
| C47 | H48 | 1.108821 |
| C47 | C49 | 1.532416 |
| C49 | H50 | 1.111838 |
| C49 | H51 | 1.108124 |
| C49 | C54 | 1.541933 |
| C54 | H56 | 1.108578 |
| C54 | H55 | 1.107144 |
| C57 | H58 | 1.109164 |
| C57 | C59 | 1.539851 |
| C57 | C68 | 1.541167 |
| C59 | C62 | 1.542455 |
| C59 | H60 | 1.109591 |
| C59 | H61 | 1.105580 |
| C62 | H67 | 1.108253 |
| C62 | H63 | 1.107937 |
| C62 | C64 | 1.556982 |
| C64 | H65 | 1.108587 |
| C64 | H66 | 1.108039 |
| C64 | C68 | 1.547674 |
| C68 | H69 | 1.106652 |
| C68 | H70 | 1.112320 |
Solvation input
| CPCM Dielectric | -0.01498310Eh |
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 | -1766.07942012 | Eh |
| Nuclear Repulsion | 4255.43269904 | Eh |
| Electronic Energy | -6021.51211916 | Eh |
| One Electron Energy | -10942.21755832 | Eh |
| Two Electron Energy | 4920.70543916 | Eh |
| Potential Energy | -3447.04129012 | Eh |
| Kinetic Energy | 1680.96187000 | Eh |
| Virial Ratio | 2.05063622 | |
| MP2 Energy | -1768.84827553 | Eh |
| Dispersion correction | -0.065537306 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.43312 | -33.05436 | 0.37876 |
| y | -95.93052 | 92.92874 | -3.00177 |
| z | -60.73282 | 58.31161 | -2.42122 |
| μ [Debye] | 9.84971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.07942012 | Eh |
| CPCM Dielectric | -0.0149831 | Eh |
| Nuclear Repulsion | 4255.43269904 | Eh |
| MP2 Energy | -1768.84827553 | Eh |
| Dispersion correction | -0.065537306 | Eh |
Report data
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