GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-18-t3-boh3 9f-pcpr3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/383 |
| 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 | P31 | 2.426154 |
| Pd1 | O2 | 1.987388 |
| Pd1 | O4 | 2.181831 |
| Pd1 | C12 | 2.022370 |
| O2 | H3 | 0.977716 |
| O4 | H5 | 1.002499 |
| O4 | H6 | 0.983224 |
| O7 | H8 | 0.974912 |
| O7 | B9 | 1.406385 |
| B9 | O10 | 1.372924 |
| B9 | O11 | 1.354454 |
| O10 | H29 | 0.973920 |
| O11 | H30 | 1.002543 |
| C12 | C14 | 1.432406 |
| C12 | C13 | 1.397547 |
| C13 | H24 | 1.103418 |
| C13 | C17 | 1.429871 |
| C14 | C15 | 1.387572 |
| C14 | H22 | 1.101507 |
| C15 | C16 | 1.425938 |
| C15 | H23 | 1.102296 |
| C16 | C21 | 1.425481 |
| C16 | C17 | 1.441962 |
| C17 | C18 | 1.425959 |
| C18 | C19 | 1.387427 |
| C18 | H27 | 1.101883 |
| C19 | C20 | 1.421472 |
| C19 | H28 | 1.100825 |
| C20 | H25 | 1.100607 |
| C20 | C21 | 1.387478 |
| C21 | H26 | 1.101542 |
| P31 | C32 | 1.828024 |
| P31 | C40 | 1.833554 |
| P31 | C48 | 1.829410 |
| C32 | H33 | 1.105139 |
| C32 | C34 | 1.517930 |
| C32 | C37 | 1.516064 |
| C34 | H36 | 1.101425 |
| C34 | H35 | 1.101505 |
| C34 | C37 | 1.504191 |
| C37 | H38 | 1.101331 |
| C37 | H39 | 1.104291 |
| C40 | C41 | 1.515234 |
| C40 | C44 | 1.514379 |
| C40 | H47 | 1.105207 |
| C41 | H43 | 1.101252 |
| C41 | C44 | 1.507261 |
| C41 | H42 | 1.101525 |
| C44 | H45 | 1.100242 |
| C44 | H46 | 1.101123 |
| C48 | C49 | 1.517190 |
| C48 | H52 | 1.104739 |
| C48 | C53 | 1.517998 |
| C49 | C53 | 1.503926 |
| C49 | H51 | 1.101185 |
| C49 | H50 | 1.104862 |
| C53 | H54 | 1.103609 |
| C53 | H55 | 1.101247 |
Solvation input
| CPCM Dielectric | -0.01473518Eh |
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 | -1607.21585185 | Eh |
| Nuclear Repulsion | 3042.98607226 | Eh |
| Electronic Energy | -4650.20192411 | Eh |
| One Electron Energy | -8311.58224410 | Eh |
| Two Electron Energy | 3661.38031999 | Eh |
| Potential Energy | -3130.04857112 | Eh |
| Kinetic Energy | 1522.83271927 | Eh |
| Virial Ratio | 2.05541195 | |
| MP2 Energy | -1609.60422913 | Eh |
| Dispersion correction | -0.045794087 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.95230 | 15.13058 | 1.17829 |
| y | -7.24578 | 8.20240 | 0.95662 |
| z | 29.00920 | -27.34972 | 1.65948 |
| μ [Debye] | 5.71615 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1607.21585185 | Eh |
| CPCM Dielectric | -0.01473518 | Eh |
| Nuclear Repulsion | 3042.98607226 | Eh |
| MP2 Energy | -1609.60422913 | Eh |
| Dispersion correction | -0.045794087 | Eh |
Report data
This HTML file
