GENERAL INFO
| Title: | /3a-pph3/3a-pph3-10-ts-c3-c4/3a-pph3-10-ts-c3-c4-orcasp 3a-pph3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5198 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.014231 |
| Pd1 | P24 | 2.244642 |
| Pd1 | C7 | 2.191628 |
| Pd1 | O4 | 2.110129 |
| Pd1 | H6 | 1.909199 |
| O2 | H3 | 0.980559 |
| O4 | H5 | 0.979805 |
| H6 | C7 | 1.303707 |
| C7 | C8 | 1.399927 |
| C7 | C9 | 1.434475 |
| C8 | C12 | 1.423063 |
| C8 | H19 | 1.102785 |
| C9 | C10 | 1.383944 |
| C9 | H17 | 1.101416 |
| C10 | H18 | 1.101866 |
| C10 | C11 | 1.428168 |
| C11 | C12 | 1.443957 |
| C11 | C16 | 1.423965 |
| C12 | C13 | 1.425828 |
| C13 | H22 | 1.101141 |
| C13 | C14 | 1.386539 |
| C14 | C15 | 1.421179 |
| C14 | H23 | 1.100492 |
| C15 | C16 | 1.388447 |
| C15 | H20 | 1.100825 |
| C16 | H21 | 1.101404 |
| P24 | C25 | 1.837032 |
| P24 | C47 | 1.837658 |
| P24 | C36 | 1.841113 |
| C25 | C26 | 1.409366 |
| C25 | C34 | 1.410892 |
| C26 | H27 | 1.100044 |
| C26 | C28 | 1.403199 |
| C28 | H29 | 1.100534 |
| C28 | C30 | 1.402958 |
| C30 | H31 | 1.100027 |
| C30 | C32 | 1.403623 |
| C32 | H33 | 1.100088 |
| C32 | C34 | 1.401376 |
| C34 | H35 | 1.100181 |
| C36 | C45 | 1.411374 |
| C36 | C37 | 1.410352 |
| C37 | C39 | 1.403938 |
| C37 | H38 | 1.100089 |
| C39 | C41 | 1.403671 |
| C39 | H40 | 1.100815 |
| C41 | C42 | 1.404951 |
| C41 | H44 | 1.100922 |
| C42 | C45 | 1.401968 |
| C42 | H43 | 1.100921 |
| C45 | H46 | 1.106981 |
| C47 | C56 | 1.409496 |
| C47 | C48 | 1.407941 |
| C48 | H49 | 1.100816 |
| C48 | C50 | 1.403187 |
| C50 | H51 | 1.100542 |
| C50 | C52 | 1.403449 |
| C52 | C54 | 1.405124 |
| C52 | H53 | 1.100788 |
| C54 | H55 | 1.100667 |
| C54 | C56 | 1.401911 |
| C56 | H57 | 1.100746 |
Solvation input
| CPCM Dielectric | -0.01808061Eh |
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 | -1697.28164792 | Eh |
| Nuclear Repulsion | 3668.87719689 | Eh |
| Electronic Energy | -5366.15884482 | Eh |
| One Electron Energy | -9673.23521186 | Eh |
| Two Electron Energy | 4307.07636705 | Eh |
| Potential Energy | -3309.42446520 | Eh |
| Kinetic Energy | 1612.14281727 | Eh |
| Virial Ratio | 2.05281097 | |
| MP2 Energy | -1699.89081169 | Eh |
| Dispersion correction | -0.058923651 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.48823 | 7.30085 | -0.18738 |
| y | -48.06599 | 47.51988 | -0.54610 |
| z | -140.06223 | 136.99028 | -3.07195 |
| μ [Debye] | 7.94500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1697.28164792 | Eh |
| CPCM Dielectric | -0.01808061 | Eh |
| Nuclear Repulsion | 3668.87719689 | Eh |
| MP2 Energy | -1699.89081169 | Eh |
| Dispersion correction | -0.058923651 | Eh |
Report data
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