GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-08-c3-boh3 9f-pcpr3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/403 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.181526 |
| Pd1 | O7 | 2.191311 |
| Pd1 | P31 | 2.244187 |
| Pd1 | C17 | 1.973890 |
| O2 | B4 | 1.448787 |
| O2 | H3 | 0.972554 |
| B4 | O6 | 1.508332 |
| B4 | O5 | 1.433395 |
| B4 | O7 | 1.560159 |
| O5 | H29 | 0.971292 |
| O6 | H30 | 0.974367 |
| O7 | H8 | 0.976445 |
| O9 | H11 | 1.040033 |
| O9 | H10 | 0.977204 |
| H12 | C14 | 1.101125 |
| H13 | C15 | 1.102153 |
| C14 | C15 | 1.388054 |
| C14 | C17 | 1.428435 |
| C15 | C18 | 1.426384 |
| H16 | C19 | 1.101653 |
| C17 | C20 | 1.391978 |
| C18 | C21 | 1.443330 |
| C18 | C19 | 1.425498 |
| C19 | C22 | 1.387587 |
| C20 | H24 | 1.102430 |
| C20 | C21 | 1.428426 |
| C21 | C25 | 1.426653 |
| C22 | C26 | 1.421561 |
| C22 | H23 | 1.100597 |
| C25 | H27 | 1.101619 |
| C25 | C26 | 1.387454 |
| C26 | H28 | 1.100842 |
| P31 | C48 | 1.825633 |
| P31 | C32 | 1.827501 |
| P31 | C40 | 1.829037 |
| C32 | C34 | 1.517330 |
| C32 | H33 | 1.103950 |
| C32 | C37 | 1.514559 |
| C34 | H35 | 1.100976 |
| C34 | C37 | 1.504888 |
| C34 | H36 | 1.103357 |
| C37 | H39 | 1.100952 |
| C37 | H38 | 1.100976 |
| C40 | C41 | 1.509465 |
| C40 | C44 | 1.515818 |
| C40 | H47 | 1.102233 |
| C41 | H42 | 1.101069 |
| C41 | C44 | 1.508357 |
| C41 | H43 | 1.100313 |
| C44 | H46 | 1.101197 |
| C44 | H45 | 1.102139 |
| C48 | H52 | 1.103828 |
| C48 | C53 | 1.518652 |
| C48 | C49 | 1.517369 |
| C49 | H51 | 1.100964 |
| C49 | H50 | 1.101203 |
| C49 | C53 | 1.503249 |
| C53 | H54 | 1.102704 |
| C53 | H55 | 1.101126 |
Solvation input
| CPCM Dielectric | -0.01466482Eh |
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 | -1607.25014266 | Eh |
| Nuclear Repulsion | 3143.68892076 | Eh |
| Electronic Energy | -4750.93906342 | Eh |
| One Electron Energy | -8513.40830257 | Eh |
| Two Electron Energy | 3762.46923916 | Eh |
| Potential Energy | -3130.20242243 | Eh |
| Kinetic Energy | 1522.95227977 | Eh |
| Virial Ratio | 2.05535161 | |
| MP2 Energy | -1609.64313831 | Eh |
| Dispersion correction | -0.048970022 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.17044 | -57.09842 | 0.07203 |
| y | 57.37512 | -55.34589 | 2.02923 |
| z | 6.88581 | -7.90225 | -1.01644 |
| μ [Debye] | 5.77167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1607.25014266 | Eh |
| CPCM Dielectric | -0.01466482 | Eh |
| Nuclear Repulsion | 3143.68892076 | Eh |
| MP2 Energy | -1609.64313831 | Eh |
| Dispersion correction | -0.048970022 | Eh |
Report data
This HTML file
