GENERAL INFO
| Title: | /2e-pipr3/2e-pipr3-22-c5 2e-pipr3-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1945 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.263261 |
| Pd1 | O2 | 2.077082 |
| Pd1 | O27 | 2.288315 |
| Pd1 | C10 | 1.976786 |
| O2 | B4 | 1.327232 |
| H3 | O27 | 0.978249 |
| B4 | O5 | 1.387702 |
| B4 | O6 | 1.445920 |
| O5 | H29 | 0.973846 |
| O6 | H30 | 0.975305 |
| O7 | H9 | 0.981739 |
| O7 | H8 | 0.983782 |
| C10 | C12 | 1.427457 |
| C10 | C11 | 1.392781 |
| C11 | H22 | 1.101044 |
| C11 | C15 | 1.426927 |
| C12 | H20 | 1.099654 |
| C12 | C13 | 1.389228 |
| C13 | C14 | 1.423952 |
| C13 | H21 | 1.101971 |
| C14 | C19 | 1.425845 |
| C14 | C15 | 1.443470 |
| C15 | C16 | 1.427265 |
| C16 | H25 | 1.101489 |
| C16 | C17 | 1.386832 |
| C17 | C18 | 1.422218 |
| C17 | H26 | 1.100892 |
| C18 | C19 | 1.387070 |
| C18 | H23 | 1.100664 |
| C19 | H24 | 1.101659 |
| O27 | H28 | 1.007313 |
| P31 | C42 | 1.880698 |
| P31 | C32 | 1.883528 |
| P31 | C52 | 1.892567 |
| C32 | H41 | 1.113294 |
| C32 | C37 | 1.537354 |
| C32 | C33 | 1.537008 |
| C33 | H34 | 1.103300 |
| C33 | H36 | 1.109727 |
| C33 | H35 | 1.108861 |
| C37 | H38 | 1.109560 |
| C37 | H40 | 1.108609 |
| C37 | H39 | 1.106475 |
| C42 | C47 | 1.533784 |
| C42 | H51 | 1.110182 |
| C42 | C43 | 1.533307 |
| C43 | H46 | 1.106942 |
| C43 | H44 | 1.109382 |
| C43 | H45 | 1.109050 |
| C47 | H48 | 1.109884 |
| C47 | H49 | 1.109808 |
| C47 | H50 | 1.106780 |
| C52 | C53 | 1.536361 |
| C52 | C57 | 1.532074 |
| C52 | H61 | 1.112314 |
| C53 | H56 | 1.107979 |
| C53 | H55 | 1.110272 |
| C53 | H54 | 1.105755 |
| C57 | H58 | 1.107027 |
| C57 | H59 | 1.110263 |
| C57 | H60 | 1.107543 |
Solvation input
| CPCM Dielectric | -0.01584138Eh |
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 | -1610.87073720 | Eh |
| Nuclear Repulsion | 3257.86973533 | Eh |
| Electronic Energy | -4868.74047252 | Eh |
| One Electron Energy | -8745.22881792 | Eh |
| Two Electron Energy | 3876.48834540 | Eh |
| Potential Energy | -3137.40221927 | Eh |
| Kinetic Energy | 1526.53148207 | Eh |
| Virial Ratio | 2.05524895 | |
| MP2 Energy | -1613.31701453 | Eh |
| Dispersion correction | -0.053317021 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.24717 | -59.79138 | -0.54421 |
| y | 46.32165 | -43.59293 | 2.72872 |
| z | -27.20780 | 28.15169 | 0.94390 |
| μ [Debye] | 7.46832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1610.8707372 | Eh |
| CPCM Dielectric | -0.01584138 | Eh |
| Nuclear Repulsion | 3257.86973533 | Eh |
| MP2 Energy | -1613.31701453 | Eh |
| Dispersion correction | -0.053317021 | Eh |
Report data
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