GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-53-ts-ref/3e-pcy3-53-ts-ref-orcasp 3e-pcy3-53-ts-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4816 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H43O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.242132 |
| Pd1 | P20 | 2.208210 |
| Pd1 | O4 | 2.007596 |
| Pd1 | O2 | 2.040502 |
| O2 | H3 | 0.978622 |
| O4 | H5 | 0.976031 |
| O6 | C7 | 1.444256 |
| O6 | C17 | 1.442302 |
| C7 | C8 | 1.520916 |
| C7 | H16 | 1.113490 |
| C7 | H15 | 1.109858 |
| C8 | O10 | 1.420112 |
| C8 | H9 | 1.119808 |
| C8 | H14 | 1.109310 |
| O10 | C11 | 1.421280 |
| C11 | H12 | 1.117660 |
| C11 | H13 | 1.109235 |
| C11 | C17 | 1.521689 |
| C17 | H19 | 1.113361 |
| C17 | H18 | 1.106482 |
| P20 | C55 | 1.870364 |
| P20 | C21 | 1.882565 |
| P20 | C38 | 1.868088 |
| C21 | H37 | 1.115631 |
| C21 | C34 | 1.540476 |
| C21 | C22 | 1.544510 |
| C22 | C25 | 1.533811 |
| C22 | H23 | 1.111011 |
| C22 | H24 | 1.108545 |
| C25 | C27 | 1.532472 |
| C25 | H26 | 1.110327 |
| C25 | H33 | 1.114137 |
| C27 | H29 | 1.110400 |
| C27 | H28 | 1.112635 |
| C27 | C30 | 1.532594 |
| C30 | H32 | 1.114239 |
| C30 | H31 | 1.110420 |
| C30 | C34 | 1.535908 |
| C34 | H36 | 1.108892 |
| C34 | H35 | 1.111078 |
| C38 | C39 | 1.540726 |
| C38 | H51 | 1.111487 |
| C38 | C52 | 1.537937 |
| C39 | H40 | 1.110189 |
| C39 | C41 | 1.534605 |
| C39 | H50 | 1.110696 |
| C41 | C44 | 1.534375 |
| C41 | H43 | 1.110041 |
| C41 | H42 | 1.113630 |
| C44 | C47 | 1.533989 |
| C44 | H46 | 1.113560 |
| C44 | H45 | 1.110139 |
| C47 | H49 | 1.110307 |
| C47 | H48 | 1.113251 |
| C47 | C52 | 1.536513 |
| C52 | H53 | 1.110551 |
| C52 | H54 | 1.112093 |
| C55 | C68 | 1.541728 |
| C55 | C56 | 1.541668 |
| C55 | H71 | 1.115078 |
| C56 | H58 | 1.108771 |
| C56 | C59 | 1.534532 |
| C56 | H57 | 1.112884 |
| C59 | H67 | 1.113587 |
| C59 | H60 | 1.110284 |
| C59 | C61 | 1.532034 |
| C61 | H62 | 1.113245 |
| C61 | H66 | 1.110173 |
| C61 | C63 | 1.532113 |
| C63 | H65 | 1.114283 |
| C63 | C68 | 1.534275 |
| C63 | H64 | 1.110047 |
| C68 | H69 | 1.113666 |
| C68 | H70 | 1.108608 |
Solvation input
| CPCM Dielectric | -0.00982558Eh |
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 | -1630.13886033 | Eh |
| Nuclear Repulsion | 3622.66066837 | Eh |
| Electronic Energy | -5252.79952869 | Eh |
| One Electron Energy | -9496.28147670 | Eh |
| Two Electron Energy | 4243.48194801 | Eh |
| Potential Energy | -3175.66857053 | Eh |
| Kinetic Energy | 1545.52971020 | Eh |
| Virial Ratio | 2.05474443 | |
| MP2 Energy | -1632.69823781 | Eh |
| Dispersion correction | -0.056450219 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.83813 | -22.33091 | 0.50723 |
| y | 33.03283 | -32.87923 | 0.15359 |
| z | -98.44308 | 96.80006 | -1.64302 |
| μ [Debye] | 4.38810 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.13886033 | Eh |
| CPCM Dielectric | -0.00982558 | Eh |
| Nuclear Repulsion | 3622.66066837 | Eh |
| MP2 Energy | -1632.69823781 | Eh |
| Dispersion correction | -0.056450219 | Eh |
Report data
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