GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-52-cs-ref 3d-cyjohnphos-52-cs-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1299 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H41O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.972920 |
| Pd1 | O6 | 2.210106 |
| Pd1 | O2 | 2.025923 |
| Pd1 | P20 | 2.290424 |
| O2 | H3 | 0.978607 |
| O4 | H5 | 0.985456 |
| O6 | C17 | 1.454830 |
| O6 | C7 | 1.449493 |
| C7 | C10 | 1.519922 |
| C7 | H8 | 1.111220 |
| C7 | H9 | 1.104345 |
| C10 | O11 | 1.418094 |
| C10 | H15 | 1.109020 |
| C10 | H16 | 1.119712 |
| O11 | C12 | 1.418133 |
| C12 | H13 | 1.109013 |
| C12 | C17 | 1.521064 |
| C12 | H14 | 1.120411 |
| C17 | H18 | 1.111159 |
| C17 | H19 | 1.107144 |
| P20 | C38 | 1.875392 |
| P20 | C55 | 1.863656 |
| P20 | C21 | 1.881143 |
| C21 | C35 | 1.540231 |
| C21 | H34 | 1.113115 |
| C21 | C22 | 1.536784 |
| C22 | H33 | 1.111800 |
| C22 | H32 | 1.109376 |
| C22 | C23 | 1.537271 |
| C23 | H24 | 1.110612 |
| C23 | H25 | 1.113015 |
| C23 | C26 | 1.532661 |
| C26 | H27 | 1.110439 |
| C26 | C29 | 1.532253 |
| C26 | H28 | 1.113803 |
| C29 | C35 | 1.534975 |
| C29 | H30 | 1.112454 |
| C29 | H31 | 1.110347 |
| C35 | H37 | 1.106351 |
| C35 | H36 | 1.113088 |
| C38 | H51 | 1.112471 |
| C38 | C39 | 1.540801 |
| C38 | C52 | 1.539511 |
| C39 | H40 | 1.109913 |
| C39 | C41 | 1.534473 |
| C39 | H50 | 1.113167 |
| C41 | C44 | 1.533283 |
| C41 | H43 | 1.110110 |
| C41 | H42 | 1.113593 |
| C44 | H45 | 1.110138 |
| C44 | C47 | 1.533504 |
| C44 | H46 | 1.114008 |
| C47 | H49 | 1.110535 |
| C47 | C52 | 1.534862 |
| C47 | H48 | 1.113730 |
| C52 | H53 | 1.109453 |
| C52 | H54 | 1.109984 |
| C55 | C56 | 1.415988 |
| C55 | C64 | 1.428015 |
| C56 | H57 | 1.098409 |
| C56 | C58 | 1.399067 |
| C58 | H59 | 1.100378 |
| C58 | C60 | 1.401379 |
| C60 | H63 | 1.100507 |
| C60 | C61 | 1.397048 |
| C61 | H62 | 1.100040 |
| C61 | C64 | 1.418678 |
| C64 | C65 | 1.490581 |
| C65 | C74 | 1.417064 |
| C65 | C66 | 1.412428 |
| C66 | C68 | 1.405589 |
| C66 | H67 | 1.095876 |
| C68 | C70 | 1.401573 |
| C68 | H69 | 1.100594 |
| C70 | C71 | 1.405707 |
| C70 | H73 | 1.100641 |
| C71 | C74 | 1.401912 |
| C71 | H72 | 1.100721 |
| C74 | H75 | 1.100820 |
Solvation input
| CPCM Dielectric | -0.01627199Eh |
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 | -1856.89404288 | Eh |
| Nuclear Repulsion | 4610.31777663 | Eh |
| Electronic Energy | -6467.21181950 | Eh |
| One Electron Energy | -11772.68608369 | Eh |
| Two Electron Energy | 5305.47426419 | Eh |
| Potential Energy | -3628.16419900 | Eh |
| Kinetic Energy | 1771.27015612 | Eh |
| Virial Ratio | 2.04834039 | |
| MP2 Energy | -1859.83226797 | Eh |
| Dispersion correction | -0.068041557 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.05284 | 26.09900 | 0.04615 |
| y | 111.91434 | -108.76411 | 3.15024 |
| z | 14.39070 | -14.92659 | -0.53589 |
| μ [Debye] | 8.12315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1856.89404288 | Eh |
| CPCM Dielectric | -0.01627199 | Eh |
| Nuclear Repulsion | 4610.31777663 | Eh |
| MP2 Energy | -1859.83226797 | Eh |
| Dispersion correction | -0.068041557 | Eh |
Report data
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