GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome09-c3/3e-pcy3-6ome09-c3-orcasp 3e_pcy3_6ome09_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5734 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.254190 |
| Pd1 | P23 | 2.262284 |
| Pd1 | O4 | 2.075115 |
| Pd1 | C7 | 1.972446 |
| O2 | H3 | 1.073321 |
| O2 | H6 | 0.976773 |
| O4 | H5 | 0.976253 |
| C7 | C8 | 1.394124 |
| C7 | C9 | 1.428708 |
| C8 | C12 | 1.426995 |
| C8 | H19 | 1.101801 |
| C9 | H17 | 1.100833 |
| C9 | C10 | 1.389343 |
| C10 | C11 | 1.425690 |
| C10 | H18 | 1.102189 |
| C11 | C12 | 1.440708 |
| C11 | C16 | 1.427288 |
| C12 | C13 | 1.428417 |
| C13 | C14 | 1.381812 |
| C13 | H21 | 1.101651 |
| C14 | H22 | 1.099797 |
| C14 | C15 | 1.428267 |
| C15 | O75 | 1.364371 |
| C15 | C16 | 1.393205 |
| C16 | H20 | 1.098717 |
| P23 | C58 | 1.869378 |
| P23 | C41 | 1.874024 |
| P23 | C24 | 1.869118 |
| C24 | C25 | 1.538667 |
| C24 | C38 | 1.539844 |
| C24 | H37 | 1.113013 |
| C25 | H35 | 1.108826 |
| C25 | C26 | 1.538227 |
| C25 | H36 | 1.111268 |
| C26 | H28 | 1.113177 |
| C26 | C29 | 1.534170 |
| C26 | H27 | 1.110468 |
| C29 | C32 | 1.533686 |
| C29 | H30 | 1.110192 |
| C29 | H31 | 1.113943 |
| C32 | H33 | 1.112414 |
| C32 | C38 | 1.534284 |
| C32 | H34 | 1.110192 |
| C38 | H40 | 1.107825 |
| C38 | H39 | 1.112658 |
| C41 | H57 | 1.113533 |
| C41 | C42 | 1.540404 |
| C41 | C54 | 1.542336 |
| C42 | H43 | 1.111907 |
| C42 | H44 | 1.109923 |
| C42 | C45 | 1.535791 |
| C45 | C47 | 1.532644 |
| C45 | H46 | 1.110146 |
| C45 | H53 | 1.113910 |
| C47 | C50 | 1.532475 |
| C47 | H49 | 1.110177 |
| C47 | H48 | 1.113003 |
| C50 | H51 | 1.110184 |
| C50 | C54 | 1.533790 |
| C50 | H52 | 1.113709 |
| C54 | H55 | 1.113928 |
| C54 | H56 | 1.110144 |
| C58 | H71 | 1.114627 |
| C58 | C59 | 1.537499 |
| C58 | C72 | 1.541512 |
| C59 | H61 | 1.111691 |
| C59 | H60 | 1.110018 |
| C59 | C62 | 1.536800 |
| C62 | H64 | 1.113422 |
| C62 | H63 | 1.110294 |
| C62 | C65 | 1.534188 |
| C65 | H66 | 1.113539 |
| C65 | C67 | 1.534596 |
| C65 | H70 | 1.110129 |
| C67 | H68 | 1.113844 |
| C67 | C72 | 1.534748 |
| C67 | H69 | 1.110081 |
| C72 | H74 | 1.111329 |
| C72 | H73 | 1.109934 |
| O75 | C76 | 1.412533 |
| C76 | H79 | 1.106015 |
| C76 | H77 | 1.114033 |
| C76 | H78 | 1.113866 |
Solvation input
| CPCM Dielectric | -0.01482120Eh |
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 | -1822.23881269 | Eh |
| Nuclear Repulsion | 4449.12716770 | Eh |
| Electronic Energy | -6271.36598039 | Eh |
| One Electron Energy | -11400.39648308 | Eh |
| Two Electron Energy | 5129.03050269 | Eh |
| Potential Energy | -3558.89275249 | Eh |
| Kinetic Energy | 1736.65393981 | Eh |
| Virial Ratio | 2.04928148 | |
| MP2 Energy | -1825.17638878 | Eh |
| Dispersion correction | -0.067642285 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.71613 | -41.82985 | -1.11371 |
| y | -85.52727 | 83.66383 | -1.86344 |
| z | -124.79620 | 123.02901 | -1.76719 |
| μ [Debye] | 7.11510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1822.23881269 | Eh |
| CPCM Dielectric | -0.0148212 | Eh |
| Nuclear Repulsion | 4449.1271677 | Eh |
| MP2 Energy | -1825.17638878 | Eh |
| Dispersion correction | -0.067642285 | Eh |
Report data
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