GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-10-ts-c3-c4/3e-pcy3-10-ts-c3-c4-orcasp 3e-pcy3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4876 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H43O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.201815 |
| Pd1 | O4 | 2.121160 |
| Pd1 | H6 | 1.921202 |
| Pd1 | O2 | 2.012021 |
| Pd1 | P24 | 2.254431 |
| O2 | H3 | 0.979670 |
| O4 | H5 | 0.979665 |
| H6 | C7 | 1.306154 |
| C7 | C9 | 1.434519 |
| C7 | C8 | 1.399566 |
| C8 | H19 | 1.103067 |
| C8 | C12 | 1.424223 |
| C9 | C10 | 1.384762 |
| C9 | H17 | 1.100778 |
| C10 | C11 | 1.429337 |
| C10 | H18 | 1.101816 |
| C11 | C16 | 1.424814 |
| C11 | C12 | 1.444302 |
| C12 | C13 | 1.426323 |
| C13 | C14 | 1.386844 |
| C13 | H22 | 1.101296 |
| C14 | H23 | 1.100374 |
| C14 | C15 | 1.421411 |
| C15 | C16 | 1.388653 |
| C15 | H20 | 1.100620 |
| C16 | H21 | 1.101290 |
| P24 | C25 | 1.873777 |
| P24 | C59 | 1.879887 |
| P24 | C42 | 1.858174 |
| C25 | C26 | 1.541902 |
| C25 | H38 | 1.113079 |
| C25 | C39 | 1.539740 |
| C26 | H36 | 1.110627 |
| C26 | H37 | 1.113347 |
| C26 | C27 | 1.533383 |
| C27 | C30 | 1.532717 |
| C27 | H29 | 1.113877 |
| C27 | H28 | 1.110380 |
| C30 | H31 | 1.110288 |
| C30 | H32 | 1.113026 |
| C30 | C33 | 1.532668 |
| C33 | H35 | 1.110230 |
| C33 | H34 | 1.114256 |
| C33 | C39 | 1.534905 |
| C39 | H41 | 1.109179 |
| C39 | H40 | 1.111332 |
| C42 | H58 | 1.113446 |
| C42 | C43 | 1.536988 |
| C42 | C55 | 1.541245 |
| C43 | H45 | 1.110204 |
| C43 | C46 | 1.537100 |
| C43 | H44 | 1.112579 |
| C46 | H47 | 1.110566 |
| C46 | H54 | 1.113082 |
| C46 | C48 | 1.534354 |
| C48 | H49 | 1.114008 |
| C48 | H50 | 1.110361 |
| C48 | C51 | 1.534655 |
| C51 | C55 | 1.534633 |
| C51 | H53 | 1.112565 |
| C51 | H52 | 1.110352 |
| C55 | H56 | 1.110290 |
| C55 | H57 | 1.108801 |
| C59 | C73 | 1.541532 |
| C59 | C60 | 1.540708 |
| C59 | H72 | 1.113036 |
| C60 | H61 | 1.108958 |
| C60 | H62 | 1.111500 |
| C60 | C63 | 1.534620 |
| C63 | H64 | 1.110059 |
| C63 | C66 | 1.531893 |
| C63 | H65 | 1.110173 |
| C66 | H67 | 1.113754 |
| C66 | H71 | 1.110183 |
| C66 | C68 | 1.532161 |
| C68 | C73 | 1.536676 |
| C68 | H69 | 1.113335 |
| C68 | H70 | 1.110418 |
| C73 | H75 | 1.108109 |
| C73 | H74 | 1.111635 |
Solvation input
| CPCM Dielectric | -0.01312674Eh |
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 | -1707.95924711 | Eh |
| Nuclear Repulsion | 4149.36727155 | Eh |
| Electronic Energy | -5857.32651866 | Eh |
| One Electron Energy | -10645.67469433 | Eh |
| Two Electron Energy | 4788.34817567 | Eh |
| Potential Energy | -3330.71162693 | Eh |
| Kinetic Energy | 1622.75237982 | Eh |
| Virial Ratio | 2.05250762 | |
| MP2 Energy | -1710.71537005 | Eh |
| Dispersion correction | -0.065943549 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.56334 | 61.19172 | -0.37163 |
| y | 98.26836 | -95.89226 | 2.37610 |
| z | -110.41015 | 108.50628 | -1.90387 |
| μ [Debye] | 7.79660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1707.95924711 | Eh |
| CPCM Dielectric | -0.01312674 | Eh |
| Nuclear Repulsion | 4149.36727155 | Eh |
| MP2 Energy | -1710.71537005 | Eh |
| Dispersion correction | -0.065943549 | Eh |
Report data
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