GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-11-c4/3f-pcy2tbu-11-c4-orcasp 3f-pcy2tbu-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4752 |
| 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 | C7 | 2.296915 |
| Pd1 | C8 | 2.256510 |
| Pd1 | P24 | 2.354988 |
| Pd1 | O4 | 2.042117 |
| Pd1 | O2 | 1.990324 |
| O2 | H3 | 0.988894 |
| O4 | H5 | 0.978833 |
| H6 | C7 | 1.100268 |
| C7 | C9 | 1.437387 |
| C7 | C8 | 1.417676 |
| C8 | H19 | 1.100133 |
| C8 | C12 | 1.446360 |
| C9 | C10 | 1.377009 |
| C9 | H17 | 1.100458 |
| C10 | C11 | 1.439360 |
| C10 | H18 | 1.101549 |
| C11 | C16 | 1.420501 |
| C11 | C12 | 1.436134 |
| C12 | C13 | 1.417902 |
| C13 | C14 | 1.392910 |
| C13 | H22 | 1.101019 |
| C14 | H23 | 1.100406 |
| C14 | C15 | 1.415444 |
| C15 | C16 | 1.392476 |
| C15 | H20 | 1.100409 |
| C16 | H21 | 1.101259 |
| P24 | C59 | 1.933412 |
| P24 | C42 | 1.877210 |
| P24 | C25 | 1.882509 |
| C25 | C26 | 1.539855 |
| C25 | C39 | 1.538122 |
| C25 | H38 | 1.113963 |
| C26 | H37 | 1.109032 |
| C26 | H36 | 1.105854 |
| C26 | C27 | 1.536562 |
| C27 | H28 | 1.110458 |
| C27 | H29 | 1.113923 |
| C27 | C30 | 1.532253 |
| C30 | H32 | 1.110784 |
| C30 | C33 | 1.532625 |
| C30 | H31 | 1.110429 |
| C33 | H35 | 1.110727 |
| C33 | C39 | 1.535314 |
| C33 | H34 | 1.114053 |
| C39 | H41 | 1.106259 |
| C39 | H40 | 1.106102 |
| C42 | C43 | 1.537367 |
| C42 | C56 | 1.544071 |
| C42 | H55 | 1.109714 |
| C43 | H45 | 1.112582 |
| C43 | H44 | 1.108807 |
| C43 | C46 | 1.537541 |
| C46 | C49 | 1.533417 |
| C46 | H47 | 1.110598 |
| C46 | H48 | 1.113026 |
| C49 | H50 | 1.113969 |
| C49 | C51 | 1.533868 |
| C49 | H54 | 1.110413 |
| C51 | H53 | 1.110508 |
| C51 | C56 | 1.534062 |
| C51 | H52 | 1.112679 |
| C56 | H58 | 1.108441 |
| C56 | H57 | 1.110900 |
| C59 | C60 | 1.543080 |
| C59 | C64 | 1.540231 |
| C59 | C68 | 1.540357 |
| C60 | H63 | 1.111038 |
| C60 | H62 | 1.109082 |
| C60 | H61 | 1.108120 |
| C64 | H67 | 1.110850 |
| C64 | H65 | 1.108692 |
| C64 | H66 | 1.108514 |
| C68 | H70 | 1.105590 |
| C68 | H71 | 1.110824 |
| C68 | H69 | 1.107391 |
Solvation input
| CPCM Dielectric | -0.01343970Eh |
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 | -1630.78305210 | Eh |
| Nuclear Repulsion | 3888.70241098 | Eh |
| Electronic Energy | -5519.48546308 | Eh |
| One Electron Energy | -10021.79956149 | Eh |
| Two Electron Energy | 4502.31409841 | Eh |
| Potential Energy | -3176.68040138 | Eh |
| Kinetic Energy | 1545.89734929 | Eh |
| Virial Ratio | 2.05491031 | |
| MP2 Energy | -1633.40000205 | Eh |
| Dispersion correction | -0.064122550 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.80854 | -18.80351 | 2.00502 |
| y | -157.08213 | 154.39478 | -2.68735 |
| z | -8.22088 | 7.72864 | -0.49225 |
| μ [Debye] | 8.61376 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1630.7830521 | Eh |
| CPCM Dielectric | -0.0134397 | Eh |
| Nuclear Repulsion | 3888.70241098 | Eh |
| MP2 Energy | -1633.40000205 | Eh |
| Dispersion correction | -0.064122550 | Eh |
Report data
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