GENERAL INFO
| Title: | /2e-pipr3/2e-pipr3-04-ts-c1-c2 2e-pipr3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1980 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.239733 |
| Pd1 | O2 | 2.021663 |
| Pd1 | O4 | 2.131069 |
| Pd1 | C9 | 2.183087 |
| O2 | H3 | 0.978756 |
| O4 | B7 | 1.505472 |
| O4 | H6 | 0.979204 |
| O5 | B7 | 1.417782 |
| O5 | H26 | 0.971627 |
| B7 | O8 | 1.424463 |
| B7 | C9 | 1.881512 |
| O8 | H27 | 0.973169 |
| C9 | C11 | 1.437963 |
| C9 | C10 | 1.406246 |
| C10 | C14 | 1.424874 |
| C10 | H21 | 1.104446 |
| C11 | H19 | 1.099819 |
| C11 | C12 | 1.382802 |
| C12 | H20 | 1.102226 |
| C12 | C13 | 1.429950 |
| C13 | C14 | 1.443676 |
| C13 | C18 | 1.423723 |
| C14 | C15 | 1.426389 |
| C15 | H24 | 1.101601 |
| C15 | C16 | 1.387123 |
| C16 | H25 | 1.100523 |
| C16 | C17 | 1.421495 |
| C17 | C18 | 1.388986 |
| C17 | H22 | 1.100702 |
| C18 | H23 | 1.101415 |
| P28 | C29 | 1.874734 |
| P28 | C39 | 1.872006 |
| P28 | C49 | 1.877781 |
| C29 | C31 | 1.534037 |
| C29 | C35 | 1.534930 |
| C29 | H30 | 1.112363 |
| C31 | H33 | 1.107499 |
| C31 | H32 | 1.109716 |
| C31 | H34 | 1.107709 |
| C35 | H37 | 1.108178 |
| C35 | H38 | 1.109928 |
| C35 | H36 | 1.109754 |
| C39 | H44 | 1.111318 |
| C39 | C45 | 1.531006 |
| C39 | C40 | 1.534665 |
| C40 | H42 | 1.110009 |
| C40 | H43 | 1.106666 |
| C40 | H41 | 1.108515 |
| C45 | H47 | 1.110321 |
| C45 | H46 | 1.108998 |
| C45 | H48 | 1.108007 |
| C49 | H54 | 1.109589 |
| C49 | C55 | 1.534027 |
| C49 | C50 | 1.533758 |
| C50 | H53 | 1.107809 |
| C50 | H52 | 1.107127 |
| C50 | H51 | 1.110312 |
| C55 | H58 | 1.109240 |
| C55 | H57 | 1.106647 |
| C55 | H56 | 1.108834 |
Solvation input
| CPCM Dielectric | -0.01415952Eh |
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 | -1534.55728389 | Eh |
| Nuclear Repulsion | 3114.07752756 | Eh |
| Electronic Energy | -4648.63481145 | Eh |
| One Electron Energy | -8352.63924074 | Eh |
| Two Electron Energy | 3704.00442929 | Eh |
| Potential Energy | -2984.96881531 | Eh |
| Kinetic Energy | 1450.41153142 | Eh |
| Virial Ratio | 2.05801509 | |
| MP2 Energy | -1536.88335688 | Eh |
| Dispersion correction | -0.052719846 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.26143 | 46.58808 | -0.67335 |
| y | 88.70884 | -85.75517 | 2.95368 |
| z | -61.99573 | 61.34287 | -0.65286 |
| μ [Debye] | 7.87705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1534.55728389 | Eh |
| CPCM Dielectric | -0.01415952 | Eh |
| Nuclear Repulsion | 3114.07752756 | Eh |
| MP2 Energy | -1536.88335688 | Eh |
| Dispersion correction | -0.052719846 | Eh |
Report data
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