GENERAL INFO
| Title: | /9g-pet3/9g-pet3-03-c1/9g-pet3-03-c1-orcasp 9g-pet3-03-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2866 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.008670 |
| Pd1 | P28 | 2.259214 |
| Pd1 | C9 | 2.243443 |
| Pd1 | C10 | 2.265615 |
| Pd1 | O4 | 2.112976 |
| O2 | H3 | 0.978448 |
| O4 | H6 | 0.979729 |
| O4 | B7 | 1.608073 |
| O5 | B7 | 1.440330 |
| O5 | H27 | 0.972817 |
| B7 | C9 | 1.649708 |
| B7 | O8 | 1.433437 |
| O8 | H26 | 0.971097 |
| C9 | C11 | 1.444348 |
| C9 | C10 | 1.424997 |
| C10 | H21 | 1.105265 |
| C10 | C14 | 1.448912 |
| C11 | H19 | 1.101130 |
| C11 | C12 | 1.376792 |
| C12 | C13 | 1.439168 |
| C12 | H20 | 1.102535 |
| C13 | C14 | 1.435870 |
| C13 | C18 | 1.420523 |
| C14 | C15 | 1.417894 |
| C15 | C16 | 1.393762 |
| C15 | H24 | 1.101492 |
| C16 | H25 | 1.100579 |
| C16 | C17 | 1.415993 |
| C17 | H22 | 1.100583 |
| C17 | C18 | 1.392569 |
| C18 | H23 | 1.101513 |
| P28 | C29 | 1.844066 |
| P28 | C34 | 1.843255 |
| P28 | C39 | 1.844774 |
| C29 | H44 | 1.110888 |
| C29 | C30 | 1.529268 |
| C29 | H45 | 1.109303 |
| C30 | H32 | 1.109055 |
| C30 | H31 | 1.108416 |
| C30 | H33 | 1.109304 |
| C34 | H48 | 1.109308 |
| C34 | C35 | 1.530319 |
| C34 | H49 | 1.110845 |
| C35 | H36 | 1.109372 |
| C35 | H37 | 1.108290 |
| C35 | H38 | 1.109497 |
| C39 | H46 | 1.108267 |
| C39 | C40 | 1.529857 |
| C39 | H47 | 1.108141 |
| C40 | H41 | 1.108359 |
| C40 | H42 | 1.108735 |
| C40 | H43 | 1.108745 |
Solvation input
| CPCM Dielectric | -0.01449074Eh |
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 | -1417.04891820 | Eh |
| Nuclear Repulsion | 2577.97860501 | Eh |
| Electronic Energy | -3995.02752321 | Eh |
| One Electron Energy | -7124.70492716 | Eh |
| Two Electron Energy | 3129.67740395 | Eh |
| Potential Energy | -2750.47356146 | Eh |
| Kinetic Energy | 1333.42464326 | Eh |
| Virial Ratio | 2.06271391 | |
| MP2 Energy | -1419.12987816 | Eh |
| Dispersion correction | -0.044323784 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 99.50906 | -96.31193 | 3.19712 |
| y | -2.28771 | 0.72001 | -1.56770 |
| z | 17.04459 | -17.79198 | -0.74739 |
| μ [Debye] | 9.24805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1417.0489182 | Eh |
| CPCM Dielectric | -0.01449074 | Eh |
| Nuclear Repulsion | 2577.97860501 | Eh |
| MP2 Energy | -1419.12987816 | Eh |
| Dispersion correction | -0.044323784 | Eh |
Report data
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