GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-10-ts-c3-c4 9e-pcbu3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/453 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.117691 |
| Pd1 | O2 | 2.012183 |
| Pd1 | P24 | 2.250904 |
| Pd1 | C7 | 2.196814 |
| Pd1 | H6 | 1.920208 |
| O2 | H3 | 0.980013 |
| O4 | H5 | 0.979746 |
| H6 | C7 | 1.304958 |
| C7 | C9 | 1.435087 |
| C7 | C8 | 1.399246 |
| C8 | C12 | 1.424516 |
| C8 | H19 | 1.102625 |
| C9 | C10 | 1.384434 |
| C9 | H17 | 1.101215 |
| C10 | H18 | 1.101750 |
| C10 | C11 | 1.429446 |
| C11 | C12 | 1.444214 |
| C11 | C16 | 1.424688 |
| C12 | C13 | 1.426906 |
| C13 | H22 | 1.101385 |
| C13 | C14 | 1.387045 |
| C14 | H23 | 1.100446 |
| C14 | C15 | 1.421530 |
| C15 | H20 | 1.100634 |
| C15 | C16 | 1.388116 |
| C16 | H21 | 1.101263 |
| P24 | C47 | 1.853161 |
| P24 | C36 | 1.849630 |
| P24 | C25 | 1.853081 |
| C25 | H35 | 1.108598 |
| C25 | C32 | 1.560405 |
| C25 | C26 | 1.559267 |
| C26 | H31 | 1.106254 |
| C26 | H30 | 1.108257 |
| C26 | C27 | 1.551111 |
| C27 | H28 | 1.108307 |
| C27 | H29 | 1.107577 |
| C27 | C32 | 1.550910 |
| C32 | H34 | 1.107965 |
| C32 | H33 | 1.109499 |
| C36 | H43 | 1.111400 |
| C36 | C44 | 1.557972 |
| C36 | C37 | 1.554264 |
| C37 | H38 | 1.108850 |
| C37 | H39 | 1.108982 |
| C37 | C40 | 1.549519 |
| C40 | H41 | 1.107854 |
| C40 | H42 | 1.109623 |
| C40 | C44 | 1.550657 |
| C44 | H45 | 1.106570 |
| C44 | H46 | 1.108385 |
| C47 | C54 | 1.557382 |
| C47 | C48 | 1.561207 |
| C47 | H57 | 1.110738 |
| C48 | C50 | 1.551230 |
| C48 | H53 | 1.108055 |
| C48 | H49 | 1.108710 |
| C50 | H51 | 1.110016 |
| C50 | C54 | 1.549634 |
| C50 | H52 | 1.107851 |
| C54 | H56 | 1.108501 |
| C54 | H55 | 1.109060 |
Solvation input
| CPCM Dielectric | -0.01244831Eh |
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 | -1472.78104181 | Eh |
| Nuclear Repulsion | 2983.97679962 | Eh |
| Electronic Energy | -4456.75784143 | Eh |
| One Electron Energy | -8003.91246314 | Eh |
| Two Electron Energy | 3547.15462171 | Eh |
| Potential Energy | -2861.45496982 | Eh |
| Kinetic Energy | 1388.67392801 | Eh |
| Virial Ratio | 2.06056650 | |
| MP2 Energy | -1475.05186792 | Eh |
| Dispersion correction | -0.050895544 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 65.06805 | -63.14291 | 1.92513 |
| y | -98.61229 | 96.32793 | -2.28436 |
| z | -48.89519 | 47.89559 | -0.99960 |
| μ [Debye] | 8.00712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1472.78104181 | Eh |
| CPCM Dielectric | -0.01244831 | Eh |
| Nuclear Repulsion | 2983.97679962 | Eh |
| MP2 Energy | -1475.05186792 | Eh |
| Dispersion correction | -0.050895544 | Eh |
Report data
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