GENERAL INFO
| Title: | /3b-potol3/3b-potol3-06-c2-h2o/3b-potol3-06-c2-h2o-orcasp 3b-potol3-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5074 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.170909 |
| Pd1 | C12 | 1.974621 |
| Pd1 | P31 | 2.249677 |
| Pd1 | O7 | 2.196582 |
| O2 | H3 | 0.976533 |
| O2 | B4 | 1.546308 |
| B4 | O6 | 1.457731 |
| B4 | O5 | 1.429421 |
| B4 | O7 | 1.520023 |
| O5 | H29 | 0.971605 |
| O6 | H30 | 0.972828 |
| O7 | H8 | 0.975563 |
| O9 | H11 | 0.977336 |
| O9 | H10 | 0.994033 |
| C12 | C13 | 1.390545 |
| C12 | C14 | 1.429785 |
| C13 | H24 | 1.100967 |
| C13 | C17 | 1.427095 |
| C14 | H22 | 1.100705 |
| C14 | C15 | 1.387572 |
| C15 | H23 | 1.101927 |
| C15 | C16 | 1.426213 |
| C16 | C17 | 1.442842 |
| C16 | C21 | 1.425556 |
| C17 | C18 | 1.426291 |
| C18 | C19 | 1.387387 |
| C18 | H27 | 1.101409 |
| C19 | H28 | 1.100896 |
| C19 | C20 | 1.421736 |
| C20 | H25 | 1.100654 |
| C20 | C21 | 1.387730 |
| C21 | H26 | 1.101631 |
| P31 | C60 | 1.842618 |
| P31 | C32 | 1.847973 |
| P31 | C46 | 1.841318 |
| C32 | C44 | 1.410967 |
| C32 | C33 | 1.427294 |
| C33 | C38 | 1.409864 |
| C33 | C34 | 1.504579 |
| C34 | H36 | 1.106029 |
| C34 | H37 | 1.115981 |
| C34 | H35 | 1.108854 |
| C38 | C40 | 1.401130 |
| C38 | H39 | 1.101285 |
| C40 | C42 | 1.401212 |
| C40 | H41 | 1.100583 |
| C42 | C44 | 1.401097 |
| C42 | H43 | 1.100250 |
| C44 | H45 | 1.099409 |
| C46 | C47 | 1.410519 |
| C46 | C55 | 1.423336 |
| C47 | H48 | 1.099569 |
| C47 | C49 | 1.400782 |
| C49 | C51 | 1.402454 |
| C49 | H50 | 1.100250 |
| C51 | H54 | 1.100516 |
| C51 | C52 | 1.400368 |
| C52 | C55 | 1.410468 |
| C52 | H53 | 1.101075 |
| C55 | C56 | 1.504954 |
| C56 | H58 | 1.111012 |
| C56 | H59 | 1.106764 |
| C56 | H57 | 1.104225 |
| C60 | C61 | 1.411927 |
| C60 | C69 | 1.425165 |
| C61 | H62 | 1.107205 |
| C61 | C63 | 1.401205 |
| C63 | H64 | 1.100086 |
| C63 | C65 | 1.401148 |
| C65 | H68 | 1.100902 |
| C65 | C66 | 1.402348 |
| C66 | H67 | 1.101686 |
| C66 | C69 | 1.410882 |
| C69 | C70 | 1.509148 |
| C70 | H71 | 1.106341 |
| C70 | H72 | 1.109835 |
| C70 | H73 | 1.107103 |
Solvation input
| CPCM Dielectric | -0.01829425Eh |
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 | -2066.80895379 | Eh |
| Nuclear Repulsion | 5248.30213117 | Eh |
| Electronic Energy | -7315.11108495 | Eh |
| One Electron Energy | -13332.48277382 | Eh |
| Two Electron Energy | 6017.37168886 | Eh |
| Potential Energy | -4047.30150134 | Eh |
| Kinetic Energy | 1980.49254756 | Eh |
| Virial Ratio | 2.04358330 | |
| MP2 Energy | -2070.03789414 | Eh |
| Dispersion correction | -0.075411805 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.64416 | -6.31994 | 1.32422 |
| y | -100.54005 | 97.98281 | -2.55724 |
| z | -45.62778 | 45.54303 | -0.08476 |
| μ [Debye] | 7.32294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2066.80895379 | Eh |
| CPCM Dielectric | -0.01829425 | Eh |
| Nuclear Repulsion | 5248.30213117 | Eh |
| MP2 Energy | -2070.03789414 | Eh |
| Dispersion correction | -0.075411805 | Eh |
Report data
This HTML file
