GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-10-ts-c3-c4/9d-mejohnphos-10-ts-c3-c4-orcasp 9d-mejohnphos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3032 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.225525 |
| Pd1 | H6 | 1.918511 |
| Pd1 | O4 | 2.124316 |
| Pd1 | O2 | 2.021026 |
| Pd1 | C7 | 2.177017 |
| O2 | H3 | 0.979496 |
| O4 | H5 | 0.979207 |
| H6 | C7 | 1.321579 |
| C7 | C9 | 1.435370 |
| C7 | C8 | 1.399868 |
| C8 | C12 | 1.424264 |
| C8 | H19 | 1.101491 |
| C9 | C10 | 1.385034 |
| C9 | H17 | 1.101691 |
| C10 | H18 | 1.101953 |
| C10 | C11 | 1.429889 |
| C11 | C16 | 1.424570 |
| C11 | C12 | 1.444111 |
| C12 | C13 | 1.426619 |
| C13 | C14 | 1.386988 |
| C13 | H22 | 1.101045 |
| C14 | H23 | 1.100583 |
| C14 | C15 | 1.421592 |
| C15 | H20 | 1.100734 |
| C15 | C16 | 1.388397 |
| C16 | H21 | 1.101383 |
| P24 | C46 | 1.840513 |
| P24 | C50 | 1.835530 |
| P24 | C25 | 1.841810 |
| C25 | C26 | 1.421289 |
| C25 | C44 | 1.409146 |
| C26 | C27 | 1.494500 |
| C26 | C38 | 1.410538 |
| C27 | C28 | 1.414146 |
| C27 | C36 | 1.410169 |
| C28 | C29 | 1.404226 |
| C28 | H35 | 1.102616 |
| C29 | C31 | 1.404687 |
| C29 | H30 | 1.101205 |
| C31 | H32 | 1.100757 |
| C31 | C33 | 1.404628 |
| C33 | C36 | 1.404627 |
| C33 | H34 | 1.100876 |
| C36 | H37 | 1.101279 |
| C38 | H39 | 1.100668 |
| C38 | C40 | 1.401342 |
| C40 | C42 | 1.401125 |
| C40 | H41 | 1.100508 |
| C42 | C44 | 1.401954 |
| C42 | H43 | 1.100402 |
| C44 | H45 | 1.098660 |
| C46 | H48 | 1.107589 |
| C46 | H49 | 1.107818 |
| C46 | H47 | 1.106135 |
| C50 | H52 | 1.108148 |
| C50 | H53 | 1.107083 |
| C50 | H51 | 1.106630 |
Solvation input
| CPCM Dielectric | -0.01715305Eh |
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 | -1545.31763863 | Eh |
| Nuclear Repulsion | 3098.55314036 | Eh |
| Electronic Energy | -4643.87077900 | Eh |
| One Electron Energy | -8330.24767722 | Eh |
| Two Electron Energy | 3686.37689822 | Eh |
| Potential Energy | -3006.15940330 | Eh |
| Kinetic Energy | 1460.84176466 | Eh |
| Virial Ratio | 2.05782685 | |
| MP2 Energy | -1547.66612967 | Eh |
| Dispersion correction | -0.052508546 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 88.92231 | -86.38817 | 2.53414 |
| y | -87.71140 | 86.09846 | -1.61293 |
| z | 39.70327 | -39.69650 | 0.00678 |
| μ [Debye] | 7.63534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1545.31763863 | Eh |
| CPCM Dielectric | -0.01715305 | Eh |
| Nuclear Repulsion | 3098.55314036 | Eh |
| MP2 Energy | -1547.66612967 | Eh |
| Dispersion correction | -0.052508546 | Eh |
Report data
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