GENERAL INFO
| Title: | /9h-pme3/9h-pme3-44-ts-t3-p1 9h-pme3-44-ts-t3-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/247 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H28O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P23 | 2.339179 |
| Pd1 | O2 | 2.023911 |
| Pd1 | C6 | 2.024790 |
| O2 | H3 | 0.977260 |
| O4 | H5 | 0.978757 |
| O4 | H49 | 0.992967 |
| C6 | C7 | 1.395256 |
| C6 | C8 | 1.431978 |
| C7 | C11 | 1.428475 |
| C7 | H18 | 1.106114 |
| C8 | C9 | 1.388342 |
| C8 | H16 | 1.102326 |
| C9 | H17 | 1.102625 |
| C9 | C10 | 1.425787 |
| C10 | C15 | 1.425584 |
| C10 | C11 | 1.443484 |
| C11 | C12 | 1.426915 |
| C12 | C13 | 1.387187 |
| C12 | H21 | 1.102033 |
| C13 | H22 | 1.100915 |
| C13 | C14 | 1.421866 |
| C14 | H19 | 1.100660 |
| C14 | C15 | 1.387438 |
| C15 | H20 | 1.101738 |
| P23 | C25 | 1.845010 |
| P23 | C24 | 1.838180 |
| P23 | C26 | 1.839139 |
| C24 | H39 | 1.107920 |
| C24 | H38 | 1.109218 |
| C24 | H37 | 1.107453 |
| C25 | H35 | 1.107725 |
| C25 | H34 | 1.109200 |
| C25 | H36 | 1.108512 |
| C26 | H33 | 1.108197 |
| C26 | H32 | 1.107796 |
| C26 | H31 | 1.108915 |
| P27 | C29 | 1.851119 |
| P27 | C28 | 1.865892 |
| P27 | C30 | 1.852868 |
| C28 | H45 | 1.110847 |
| C28 | H44 | 1.108266 |
| C28 | H43 | 1.108917 |
| C29 | H47 | 1.110009 |
| C29 | H46 | 1.106467 |
| C29 | H48 | 1.105686 |
| C30 | H41 | 1.108046 |
| C30 | H40 | 1.109782 |
| C30 | H42 | 1.107832 |
Solvation input
| CPCM Dielectric | -0.01426735Eh |
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 | -1584.24242013 | Eh |
| Nuclear Repulsion | 2323.37316926 | Eh |
| Electronic Energy | -3907.61558939 | Eh |
| One Electron Energy | -6850.36353118 | Eh |
| Two Electron Energy | 2942.74794179 | Eh |
| Potential Energy | -3085.05355729 | Eh |
| Kinetic Energy | 1500.81113716 | Eh |
| Virial Ratio | 2.05559079 | |
| MP2 Energy | -1586.1548523 | Eh |
| Dispersion correction | -0.042857955 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.20416 | -53.73511 | -1.53095 |
| y | -43.09518 | 41.71791 | -1.37727 |
| z | 12.71400 | -11.16343 | 1.55057 |
| μ [Debye] | 6.55220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.24242013 | Eh |
| CPCM Dielectric | -0.01426735 | Eh |
| Nuclear Repulsion | 2323.37316926 | Eh |
| MP2 Energy | -1586.1548523 | Eh |
| Dispersion correction | -0.042857955 | Eh |
Report data
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