GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-57-koh-ref 3d-cyjohnphos-57-koh-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1289 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H34O3PPdK |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.079724 |
| Pd1 | O6 | 2.076030 |
| Pd1 | O2 | 2.009054 |
| Pd1 | P9 | 2.246046 |
| O2 | H3 | 0.983668 |
| O4 | K8 | 2.446261 |
| O4 | H5 | 0.972280 |
| O6 | H7 | 0.976654 |
| K8 | O6 | 2.549100 |
| K8 | Pd1 | 3.190170 |
| P9 | C10 | 1.883172 |
| P9 | C27 | 1.870659 |
| P9 | C44 | 1.855336 |
| C10 | H23 | 1.114552 |
| C10 | C11 | 1.535716 |
| C10 | C24 | 1.538798 |
| C11 | H21 | 1.109581 |
| C11 | C12 | 1.537415 |
| C11 | H22 | 1.112153 |
| C12 | C15 | 1.533430 |
| C12 | H14 | 1.113570 |
| C12 | H13 | 1.110551 |
| C15 | H17 | 1.113574 |
| C15 | H16 | 1.110574 |
| C15 | C18 | 1.533304 |
| C18 | H19 | 1.113822 |
| C18 | C24 | 1.533650 |
| C18 | H20 | 1.110810 |
| C24 | H26 | 1.112211 |
| C24 | H25 | 1.108595 |
| C27 | C28 | 1.542870 |
| C27 | C41 | 1.539991 |
| C27 | H40 | 1.113932 |
| C28 | H29 | 1.111205 |
| C28 | H39 | 1.113299 |
| C28 | C30 | 1.534548 |
| C30 | C33 | 1.533015 |
| C30 | H31 | 1.110582 |
| C30 | H32 | 1.114101 |
| C33 | C36 | 1.533365 |
| C33 | H34 | 1.110641 |
| C33 | H35 | 1.112773 |
| C36 | C41 | 1.533852 |
| C36 | H38 | 1.110297 |
| C36 | H37 | 1.115113 |
| C41 | H42 | 1.109294 |
| C41 | H43 | 1.112986 |
| C44 | C53 | 1.424023 |
| C44 | C45 | 1.413805 |
| C45 | C47 | 1.400612 |
| C45 | H46 | 1.098746 |
| C47 | H48 | 1.100482 |
| C47 | C49 | 1.400879 |
| C49 | H52 | 1.100587 |
| C49 | C50 | 1.399328 |
| C50 | C53 | 1.415173 |
| C50 | H51 | 1.100608 |
| C53 | C54 | 1.496392 |
| C54 | C55 | 1.414177 |
| C54 | C63 | 1.411666 |
| C55 | C57 | 1.406336 |
| C55 | H56 | 1.104962 |
| C57 | H58 | 1.101274 |
| C57 | C59 | 1.406967 |
| C59 | H62 | 1.102964 |
| C59 | C60 | 1.407644 |
| C60 | H61 | 1.101165 |
| C60 | C63 | 1.405072 |
| C63 | H64 | 1.100924 |
Solvation input
| CPCM Dielectric | -0.01580025Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| K | 2.7500 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2225.40663325 | Eh |
| Nuclear Repulsion | 4039.52962034 | Eh |
| Electronic Energy | -6264.93625358 | Eh |
| One Electron Energy | -11150.79793730 | Eh |
| Two Electron Energy | 4885.86168371 | Eh |
| Potential Energy | -4365.51889824 | Eh |
| Kinetic Energy | 2140.11226499 | Eh |
| Virial Ratio | 2.03985509 | |
| MP2 Energy | -2228.02728054 | Eh |
| Dispersion correction | -0.061991804 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -71.52598 | 72.92313 | 1.39715 |
| y | -118.50696 | 116.67697 | -1.82999 |
| z | -4.48349 | 6.32600 | 1.84251 |
| μ [Debye] | 7.49540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.40663325 | Eh |
| CPCM Dielectric | -0.01580025 | Eh |
| Nuclear Repulsion | 4039.52962034 | Eh |
| MP2 Energy | -2228.02728054 | Eh |
| Dispersion correction | -0.061991804 | Eh |
Report data
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