GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-10-ts-c3-c4/9c-etjohnphos-10-ts-c3-c4-orcasp 9c-etjohnphos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3092 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.021310 |
| Pd1 | O4 | 2.126440 |
| Pd1 | P24 | 2.232116 |
| Pd1 | C7 | 2.186923 |
| Pd1 | H6 | 1.919389 |
| O2 | H3 | 0.979251 |
| O4 | H5 | 0.979099 |
| H6 | C7 | 1.334421 |
| C7 | C8 | 1.400415 |
| C7 | C9 | 1.433628 |
| C8 | C12 | 1.424377 |
| C8 | H19 | 1.102707 |
| C9 | C10 | 1.384877 |
| C9 | H17 | 1.099655 |
| C10 | H18 | 1.101944 |
| C10 | C11 | 1.428019 |
| C11 | C12 | 1.445211 |
| C11 | C16 | 1.425068 |
| C12 | C13 | 1.427143 |
| C13 | C14 | 1.386684 |
| C13 | H22 | 1.101595 |
| C14 | C15 | 1.421930 |
| C14 | H23 | 1.100509 |
| C15 | H20 | 1.100717 |
| C15 | C16 | 1.387936 |
| C16 | H21 | 1.101359 |
| P24 | C46 | 1.849566 |
| P24 | C25 | 1.843541 |
| P24 | C53 | 1.854333 |
| C25 | C44 | 1.410146 |
| C25 | C26 | 1.422270 |
| C26 | C38 | 1.410967 |
| C26 | C27 | 1.493884 |
| C27 | C28 | 1.410428 |
| C27 | C36 | 1.413639 |
| C28 | H35 | 1.101433 |
| C28 | C29 | 1.404212 |
| C29 | C31 | 1.404853 |
| C29 | H30 | 1.100779 |
| C31 | C33 | 1.404660 |
| C31 | H32 | 1.100763 |
| C33 | C36 | 1.403805 |
| C33 | H34 | 1.100313 |
| C36 | H37 | 1.101684 |
| C38 | C40 | 1.401238 |
| C38 | H39 | 1.100647 |
| C40 | H41 | 1.100539 |
| C40 | C42 | 1.400774 |
| C42 | C44 | 1.401987 |
| C42 | H43 | 1.100408 |
| C44 | H45 | 1.098083 |
| C46 | H47 | 1.109664 |
| C46 | C49 | 1.529885 |
| C46 | H48 | 1.109932 |
| C49 | H51 | 1.108392 |
| C49 | H52 | 1.109285 |
| C49 | H50 | 1.108555 |
| C53 | C56 | 1.526846 |
| C53 | H54 | 1.109296 |
| C53 | H55 | 1.109701 |
| C56 | H59 | 1.109079 |
| C56 | H57 | 1.109001 |
| C56 | H58 | 1.108603 |
Solvation input
| CPCM Dielectric | -0.01698581Eh |
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 | -1623.66778861 | Eh |
| Nuclear Repulsion | 3492.18060220 | Eh |
| Electronic Energy | -5115.84839081 | Eh |
| One Electron Energy | -9221.41196711 | Eh |
| Two Electron Energy | 4105.56357630 | Eh |
| Potential Energy | -3162.50208781 | Eh |
| Kinetic Energy | 1538.83429920 | Eh |
| Virial Ratio | 2.05512841 | |
| MP2 Energy | -1626.17958333 | Eh |
| Dispersion correction | -0.057794596 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.68114 | 41.89271 | -1.78842 |
| y | 84.65540 | -82.50794 | 2.14746 |
| z | -84.61171 | 83.72445 | -0.88726 |
| μ [Debye] | 7.45283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1623.66778861 | Eh |
| CPCM Dielectric | -0.01698581 | Eh |
| Nuclear Repulsion | 3492.1806022 | Eh |
| MP2 Energy | -1626.17958333 | Eh |
| Dispersion correction | -0.057794596 | Eh |
Report data
This HTML file
