GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-20-ts-t3-t4 9f-pcpr3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/379 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.994875 |
| Pd1 | P24 | 2.286804 |
| Pd1 | C7 | 2.195879 |
| Pd1 | H5 | 1.935153 |
| Pd1 | O4 | 2.129227 |
| O2 | H3 | 0.978038 |
| O4 | H5 | 1.281355 |
| O4 | H6 | 0.978984 |
| H5 | C7 | 1.392270 |
| C7 | C8 | 1.399496 |
| C7 | C9 | 1.435030 |
| C8 | C12 | 1.424898 |
| C8 | H19 | 1.103430 |
| C9 | H17 | 1.101925 |
| C9 | C10 | 1.385460 |
| C10 | H18 | 1.101928 |
| C10 | C11 | 1.428183 |
| C11 | C12 | 1.444491 |
| C11 | C16 | 1.425043 |
| C12 | C13 | 1.426726 |
| C13 | C14 | 1.386562 |
| C13 | H22 | 1.101425 |
| C14 | H23 | 1.100566 |
| C14 | C15 | 1.421801 |
| C15 | H20 | 1.100725 |
| C15 | C16 | 1.387728 |
| C16 | H21 | 1.101358 |
| P24 | C41 | 1.823966 |
| P24 | C25 | 1.821406 |
| P24 | C33 | 1.823720 |
| C25 | C27 | 1.511727 |
| C25 | H26 | 1.103668 |
| C25 | C30 | 1.513509 |
| C27 | H28 | 1.100907 |
| C27 | H29 | 1.101334 |
| C27 | C30 | 1.508914 |
| C30 | H32 | 1.102555 |
| C30 | H31 | 1.101345 |
| C33 | C37 | 1.517441 |
| C33 | C34 | 1.517366 |
| C33 | H40 | 1.104054 |
| C34 | H35 | 1.105237 |
| C34 | C37 | 1.503532 |
| C34 | H36 | 1.101009 |
| C37 | H39 | 1.101099 |
| C37 | H38 | 1.103333 |
| C41 | H45 | 1.104664 |
| C41 | C42 | 1.517498 |
| C41 | C46 | 1.518099 |
| C42 | H44 | 1.101075 |
| C42 | C46 | 1.503922 |
| C42 | H43 | 1.102702 |
| C46 | H47 | 1.102260 |
| C46 | H48 | 1.100773 |
Solvation input
| CPCM Dielectric | -0.01313679Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1355.25186747 | Eh |
| Nuclear Repulsion | 2310.26306156 | Eh |
| Electronic Energy | -3665.51492903 | Eh |
| One Electron Energy | -6501.43651547 | Eh |
| Two Electron Energy | 2835.92158644 | Eh |
| Potential Energy | -2626.82909997 | Eh |
| Kinetic Energy | 1271.57723249 | Eh |
| Virial Ratio | 2.06580382 | |
| MP2 Energy | -1357.26974048 | Eh |
| Dispersion correction | -0.039841827 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.56649 | -2.54534 | 1.02116 |
| y | 13.20808 | -14.10390 | -0.89582 |
| z | -25.63531 | 25.84905 | 0.21373 |
| μ [Debye] | 3.49526 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1355.25186747 | Eh |
| CPCM Dielectric | -0.01313679 | Eh |
| Nuclear Repulsion | 2310.26306156 | Eh |
| MP2 Energy | -1357.26974048 | Eh |
| Dispersion correction | -0.039841827 | Eh |
Report data
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