GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-57-koh-ref/3e-pcy3-57-koh-ref-orcasp 3e-pcy3-57-koh-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4808 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H36O3PPdK |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P9 | 2.237110 |
| Pd1 | O4 | 2.075393 |
| Pd1 | O7 | 2.070492 |
| Pd1 | O2 | 2.027262 |
| O2 | H3 | 0.978570 |
| O4 | H5 | 0.970831 |
| O4 | K8 | 2.437457 |
| H6 | O7 | 0.977246 |
| O7 | K8 | 2.382197 |
| K8 | Pd1 | 3.377365 |
| P9 | C10 | 1.878491 |
| P9 | C44 | 1.892964 |
| P9 | C27 | 1.867916 |
| C10 | C12 | 1.544074 |
| C10 | C24 | 1.541618 |
| C10 | H11 | 1.114661 |
| C12 | C13 | 1.534343 |
| C12 | H23 | 1.113587 |
| C12 | H22 | 1.108733 |
| C13 | H15 | 1.110456 |
| C13 | C16 | 1.532163 |
| C13 | H14 | 1.113885 |
| C16 | H17 | 1.110382 |
| C16 | C18 | 1.531969 |
| C16 | H21 | 1.114083 |
| C18 | H19 | 1.113545 |
| C18 | C24 | 1.534504 |
| C18 | H20 | 1.110431 |
| C24 | H26 | 1.114045 |
| C24 | H25 | 1.108008 |
| C27 | C28 | 1.537331 |
| C27 | H43 | 1.111116 |
| C27 | C40 | 1.541208 |
| C28 | H29 | 1.112648 |
| C28 | C31 | 1.536901 |
| C28 | H30 | 1.110743 |
| C31 | C33 | 1.534416 |
| C31 | H32 | 1.110807 |
| C31 | H39 | 1.113292 |
| C33 | H35 | 1.110588 |
| C33 | C36 | 1.534608 |
| C33 | H34 | 1.114123 |
| C36 | C40 | 1.534493 |
| C36 | H37 | 1.112954 |
| C36 | H38 | 1.110456 |
| C40 | H41 | 1.111571 |
| C40 | H42 | 1.109041 |
| C44 | H45 | 1.115252 |
| C44 | C46 | 1.543830 |
| C44 | C58 | 1.540796 |
| C46 | H56 | 1.107995 |
| C46 | C47 | 1.533268 |
| C46 | H57 | 1.112284 |
| C47 | H49 | 1.110615 |
| C47 | H48 | 1.114109 |
| C47 | C50 | 1.532389 |
| C50 | H54 | 1.110598 |
| C50 | H55 | 1.113270 |
| C50 | C51 | 1.532390 |
| C51 | H53 | 1.110583 |
| C51 | C58 | 1.535378 |
| C51 | H52 | 1.114159 |
| C58 | H59 | 1.107986 |
| C58 | H60 | 1.111694 |
Solvation input
| CPCM Dielectric | -0.01289872Eh |
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 | -1998.63762128 | Eh |
| Nuclear Repulsion | 3087.62883135 | Eh |
| Electronic Energy | -5086.26645263 | Eh |
| One Electron Energy | -8945.44730031 | Eh |
| Two Electron Energy | 3859.18084768 | Eh |
| Potential Energy | -3912.99569008 | Eh |
| Kinetic Energy | 1914.35806880 | Eh |
| Virial Ratio | 2.04402497 | |
| MP2 Energy | -2000.87935443 | Eh |
| Dispersion correction | -0.050230136 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -105.87486 | 106.89835 | 1.02349 |
| y | 41.45646 | -39.24154 | 2.21492 |
| z | 98.10155 | -98.10190 | -0.00035 |
| μ [Debye] | 6.20188 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1998.63762128 | Eh |
| CPCM Dielectric | -0.01289872 | Eh |
| Nuclear Repulsion | 3087.62883135 | Eh |
| MP2 Energy | -2000.87935443 | Eh |
| Dispersion correction | -0.050230136 | Eh |
Report data
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