GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-08-c3-boh3 9c-etjohnphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/567 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.185443 |
| Pd1 | O7 | 2.181302 |
| Pd1 | P31 | 2.218810 |
| Pd1 | C17 | 1.984234 |
| O2 | B4 | 1.436292 |
| O2 | H3 | 0.971292 |
| B4 | O7 | 1.538553 |
| B4 | O5 | 1.452565 |
| B4 | O6 | 1.515166 |
| O5 | H29 | 0.972292 |
| O6 | H30 | 0.974600 |
| O7 | H8 | 0.978242 |
| O9 | H11 | 1.048616 |
| O9 | H10 | 0.976520 |
| H12 | C14 | 1.102558 |
| H13 | C15 | 1.102218 |
| C14 | C15 | 1.388533 |
| C14 | C17 | 1.432387 |
| C15 | C18 | 1.425908 |
| H16 | C19 | 1.101690 |
| C17 | C20 | 1.392229 |
| C18 | C21 | 1.442817 |
| C18 | C19 | 1.425501 |
| C19 | C22 | 1.387656 |
| C20 | C21 | 1.427367 |
| C20 | H24 | 1.100859 |
| C21 | C25 | 1.426702 |
| C22 | C26 | 1.421892 |
| C22 | H23 | 1.100661 |
| C25 | C26 | 1.387312 |
| C25 | H27 | 1.101769 |
| C26 | H28 | 1.100934 |
| P31 | C53 | 1.852486 |
| P31 | C60 | 1.850229 |
| P31 | C32 | 1.844637 |
| C32 | C33 | 1.423321 |
| C32 | C51 | 1.410466 |
| C33 | C40 | 1.496291 |
| C33 | C34 | 1.409119 |
| C34 | H35 | 1.100598 |
| C34 | C36 | 1.402468 |
| C36 | C38 | 1.401403 |
| C36 | H37 | 1.100438 |
| C38 | C51 | 1.401938 |
| C38 | H39 | 1.100280 |
| C40 | C41 | 1.409178 |
| C40 | C49 | 1.413639 |
| C41 | C42 | 1.404710 |
| C41 | H48 | 1.100851 |
| C42 | C43 | 1.405256 |
| C42 | H47 | 1.100519 |
| C43 | H44 | 1.100397 |
| C43 | C45 | 1.405312 |
| C45 | C49 | 1.404026 |
| C45 | H46 | 1.099604 |
| C49 | H50 | 1.099505 |
| C51 | H52 | 1.098340 |
| C53 | H54 | 1.109946 |
| C53 | H55 | 1.106581 |
| C53 | C56 | 1.526151 |
| C56 | H58 | 1.109305 |
| C56 | H59 | 1.108877 |
| C56 | H57 | 1.109054 |
| C60 | H61 | 1.110232 |
| C60 | C63 | 1.530292 |
| C60 | H62 | 1.109141 |
| C63 | H64 | 1.108114 |
| C63 | H66 | 1.108413 |
| C63 | H65 | 1.108599 |
Solvation input
| CPCM Dielectric | -0.01816420Eh |
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 | -1875.66986431 | Eh |
| Nuclear Repulsion | 4364.69149652 | Eh |
| Electronic Energy | -6240.36136084 | Eh |
| One Electron Energy | -11311.96580753 | Eh |
| Two Electron Energy | 5071.60444670 | Eh |
| Potential Energy | -3665.86519265 | Eh |
| Kinetic Energy | 1790.19532833 | Eh |
| Virial Ratio | 2.04774593 | |
| MP2 Energy | -1878.55277281 | Eh |
| Dispersion correction | -0.065594482 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.17798 | 44.68866 | -0.48932 |
| y | -70.34305 | 67.94830 | -2.39475 |
| z | -16.58148 | 15.73270 | -0.84878 |
| μ [Debye] | 6.57667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1875.66986431 | Eh |
| CPCM Dielectric | -0.0181642 | Eh |
| Nuclear Repulsion | 4364.69149652 | Eh |
| MP2 Energy | -1878.55277281 | Eh |
| Dispersion correction | -0.065594482 | Eh |
Report data
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