GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-21-t4/3f-pcy2tbu-21-t4-orcasp 3f-pcy2tbu-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4732 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H41O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.019281 |
| Pd1 | P24 | 2.253672 |
| Pd1 | O2 | 2.033487 |
| O2 | H3 | 0.977995 |
| O4 | H6 | 0.975255 |
| H5 | C7 | 1.099174 |
| C7 | C8 | 1.404454 |
| C7 | C9 | 1.427635 |
| C8 | H19 | 1.099960 |
| C8 | C12 | 1.436410 |
| C9 | H17 | 1.099751 |
| C9 | C10 | 1.381992 |
| C10 | C11 | 1.433074 |
| C10 | H18 | 1.101002 |
| C11 | C16 | 1.424591 |
| C11 | C12 | 1.441553 |
| C12 | C13 | 1.422177 |
| C13 | H22 | 1.100886 |
| C13 | C14 | 1.389073 |
| C14 | H23 | 1.100483 |
| C14 | C15 | 1.419298 |
| C15 | C16 | 1.389017 |
| C15 | H20 | 1.100559 |
| C16 | H21 | 1.101242 |
| P24 | C59 | 1.925095 |
| P24 | C25 | 1.873571 |
| P24 | C42 | 1.866635 |
| C25 | H38 | 1.113709 |
| C25 | C39 | 1.544825 |
| C25 | C26 | 1.541925 |
| C26 | H36 | 1.107326 |
| C26 | H37 | 1.112853 |
| C26 | C27 | 1.534815 |
| C27 | H28 | 1.110306 |
| C27 | H29 | 1.113634 |
| C27 | C30 | 1.531656 |
| C30 | H31 | 1.110196 |
| C30 | H32 | 1.113218 |
| C30 | C33 | 1.531949 |
| C33 | H34 | 1.114401 |
| C33 | C39 | 1.533813 |
| C33 | H35 | 1.110066 |
| C39 | H41 | 1.107937 |
| C39 | H40 | 1.113985 |
| C42 | C43 | 1.538336 |
| C42 | C56 | 1.542630 |
| C42 | H55 | 1.109934 |
| C43 | H45 | 1.112413 |
| C43 | H44 | 1.109281 |
| C43 | C46 | 1.537090 |
| C46 | H47 | 1.110508 |
| C46 | C49 | 1.533477 |
| C46 | H48 | 1.113146 |
| C49 | H50 | 1.113936 |
| C49 | H54 | 1.110323 |
| C49 | C51 | 1.534030 |
| C51 | H52 | 1.112864 |
| C51 | C56 | 1.534441 |
| C51 | H53 | 1.110205 |
| C56 | H57 | 1.110533 |
| C56 | H58 | 1.108923 |
| C59 | C64 | 1.539872 |
| C59 | C60 | 1.541386 |
| C59 | C68 | 1.539180 |
| C60 | H62 | 1.107150 |
| C60 | H61 | 1.107312 |
| C60 | H63 | 1.111052 |
| C64 | H65 | 1.108748 |
| C64 | H66 | 1.110562 |
| C64 | H67 | 1.108157 |
| C68 | H71 | 1.106647 |
| C68 | H70 | 1.107943 |
| C68 | H69 | 1.110731 |
Solvation input
| CPCM Dielectric | -0.01248152Eh |
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 | -1630.81266343 | Eh |
| Nuclear Repulsion | 3786.85414929 | Eh |
| Electronic Energy | -5417.66681272 | Eh |
| One Electron Energy | -9819.40749444 | Eh |
| Two Electron Energy | 4401.74068172 | Eh |
| Potential Energy | -3176.72168969 | Eh |
| Kinetic Energy | 1545.90902625 | Eh |
| Virial Ratio | 2.05492150 | |
| MP2 Energy | -1633.41799357 | Eh |
| Dispersion correction | -0.062840597 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 83.91144 | -83.04939 | 0.86205 |
| y | -31.43083 | 30.79494 | -0.63588 |
| z | -46.59676 | 45.78871 | -0.80805 |
| μ [Debye] | 3.41059 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.81266343 | Eh |
| CPCM Dielectric | -0.01248152 | Eh |
| Nuclear Repulsion | 3786.85414929 | Eh |
| MP2 Energy | -1633.41799357 | Eh |
| Dispersion correction | -0.062840597 | Eh |
Report data
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