GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-19-t3/3k-phjohnphos-19-t3-orcasp 3k-phjohnphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4386 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.996856 |
| Pd1 | C7 | 2.017009 |
| Pd1 | O4 | 2.194384 |
| Pd1 | P24 | 2.383826 |
| O2 | H3 | 0.977499 |
| O4 | H6 | 0.986073 |
| O4 | H5 | 0.987599 |
| C7 | C8 | 1.398204 |
| C7 | C9 | 1.431652 |
| C8 | H19 | 1.105199 |
| C8 | C12 | 1.431333 |
| C9 | H17 | 1.101644 |
| C9 | C10 | 1.387192 |
| C10 | C11 | 1.426954 |
| C10 | H18 | 1.102688 |
| C11 | C12 | 1.442370 |
| C11 | C16 | 1.425208 |
| C12 | C13 | 1.425933 |
| C13 | H22 | 1.101824 |
| C13 | C14 | 1.387792 |
| C14 | H23 | 1.100889 |
| C14 | C15 | 1.421173 |
| C15 | C16 | 1.387795 |
| C15 | H20 | 1.100653 |
| C16 | H21 | 1.101689 |
| P24 | C57 | 1.843070 |
| P24 | C46 | 1.841634 |
| P24 | C25 | 1.846995 |
| C25 | C26 | 1.408547 |
| C25 | C34 | 1.421282 |
| C26 | H33 | 1.100069 |
| C26 | C27 | 1.402540 |
| C27 | C29 | 1.401791 |
| C27 | H28 | 1.100502 |
| C29 | H30 | 1.100559 |
| C29 | C31 | 1.402681 |
| C31 | C34 | 1.408806 |
| C31 | H32 | 1.100776 |
| C34 | C35 | 1.495592 |
| C35 | C44 | 1.410590 |
| C35 | C36 | 1.412900 |
| C36 | H37 | 1.099595 |
| C36 | C38 | 1.403395 |
| C38 | C40 | 1.403946 |
| C38 | H39 | 1.099745 |
| C40 | C42 | 1.408113 |
| C40 | H41 | 1.100812 |
| C42 | H43 | 1.101007 |
| C42 | C44 | 1.406964 |
| C44 | H45 | 1.099141 |
| C46 | C55 | 1.412326 |
| C46 | C47 | 1.409653 |
| C47 | H48 | 1.100378 |
| C47 | C49 | 1.403878 |
| C49 | C51 | 1.403958 |
| C49 | H50 | 1.100908 |
| C51 | H52 | 1.101009 |
| C51 | C53 | 1.405123 |
| C53 | H54 | 1.101057 |
| C53 | C55 | 1.402494 |
| C55 | H56 | 1.107974 |
| C57 | C66 | 1.410616 |
| C57 | C58 | 1.410362 |
| C58 | H59 | 1.100885 |
| C58 | C60 | 1.403568 |
| C60 | C62 | 1.404452 |
| C60 | H61 | 1.100861 |
| C62 | H63 | 1.100692 |
| C62 | C64 | 1.404406 |
| C64 | C66 | 1.402874 |
| C64 | H65 | 1.100729 |
| C66 | H67 | 1.100161 |
Solvation input
| CPCM Dielectric | -0.01807291Eh |
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 | -1927.65536621 | Eh |
| Nuclear Repulsion | 4616.77459610 | Eh |
| Electronic Energy | -6544.42996231 | Eh |
| One Electron Energy | -11875.88419747 | Eh |
| Two Electron Energy | 5331.45423516 | Eh |
| Potential Energy | -3769.16645052 | Eh |
| Kinetic Energy | 1841.51108432 | Eh |
| Virial Ratio | 2.04677913 | |
| MP2 Energy | -1930.67720555 | Eh |
| Dispersion correction | -0.069638969 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.78550 | -42.95210 | 1.83339 |
| y | -26.04595 | 24.91924 | -1.12671 |
| z | 14.07294 | -12.52667 | 1.54627 |
| μ [Debye] | 6.73541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.65536621 | Eh |
| CPCM Dielectric | -0.01807291 | Eh |
| Nuclear Repulsion | 4616.7745961 | Eh |
| MP2 Energy | -1930.67720555 | Eh |
| Dispersion correction | -0.069638969 | Eh |
Report data
This HTML file
