GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-21-t4/3d-pcpt3-21-t4-orcasp 3d-pcpt3-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4922 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.349962 |
| Pd1 | C9 | 2.396648 |
| Pd1 | O4 | 2.028946 |
| Pd1 | O2 | 2.024461 |
| Pd1 | P24 | 2.255004 |
| O2 | H3 | 0.977522 |
| O4 | H6 | 0.977168 |
| H5 | C7 | 1.100218 |
| C7 | C8 | 1.383438 |
| C7 | C9 | 1.431987 |
| C8 | H19 | 1.101529 |
| C8 | C12 | 1.435011 |
| C9 | C10 | 1.408230 |
| C9 | H17 | 1.100025 |
| C10 | C11 | 1.439216 |
| C10 | H18 | 1.099660 |
| C11 | C16 | 1.419572 |
| C11 | C12 | 1.438336 |
| C12 | C13 | 1.421227 |
| C13 | H22 | 1.101174 |
| C13 | C14 | 1.389949 |
| C14 | C15 | 1.417693 |
| C14 | H23 | 1.100534 |
| C15 | H20 | 1.100490 |
| C15 | C16 | 1.390302 |
| C16 | H21 | 1.101013 |
| P24 | C25 | 1.855656 |
| P24 | C53 | 1.856181 |
| P24 | C39 | 1.854308 |
| C25 | C26 | 1.554631 |
| C25 | H38 | 1.107365 |
| C25 | C35 | 1.561589 |
| C26 | C27 | 1.539166 |
| C26 | H34 | 1.107538 |
| C26 | H33 | 1.111774 |
| C27 | C30 | 1.534555 |
| C27 | H28 | 1.108834 |
| C27 | H29 | 1.111647 |
| C30 | H31 | 1.108425 |
| C30 | H32 | 1.112035 |
| C30 | C35 | 1.538042 |
| C35 | H37 | 1.107920 |
| C35 | H36 | 1.110237 |
| C39 | H40 | 1.112254 |
| C39 | C50 | 1.563244 |
| C39 | C41 | 1.547691 |
| C41 | H42 | 1.108641 |
| C41 | H49 | 1.106671 |
| C41 | C43 | 1.533877 |
| C43 | H44 | 1.113249 |
| C43 | H48 | 1.109042 |
| C43 | C45 | 1.536069 |
| C45 | H46 | 1.108472 |
| C45 | C50 | 1.547033 |
| C45 | H47 | 1.108309 |
| C50 | H51 | 1.109188 |
| C50 | H52 | 1.108421 |
| C53 | C64 | 1.558772 |
| C53 | H54 | 1.110648 |
| C53 | C55 | 1.564068 |
| C55 | C58 | 1.539372 |
| C55 | H56 | 1.108940 |
| C55 | H57 | 1.109088 |
| C58 | C60 | 1.532716 |
| C58 | H63 | 1.108722 |
| C58 | H59 | 1.112555 |
| C60 | H62 | 1.108834 |
| C60 | H61 | 1.112492 |
| C60 | C64 | 1.535673 |
| C64 | H65 | 1.108046 |
| C64 | H66 | 1.112887 |
Solvation input
| CPCM Dielectric | -0.01180673Eh |
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 | -1590.44790981 | Eh |
| Nuclear Repulsion | 3570.80046098 | Eh |
| Electronic Energy | -5161.24837079 | Eh |
| One Electron Energy | -9334.88290504 | Eh |
| Two Electron Energy | 4173.63453425 | Eh |
| Potential Energy | -3096.21919534 | Eh |
| Kinetic Energy | 1505.77128553 | Eh |
| Virial Ratio | 2.05623472 | |
| MP2 Energy | -1592.9566836 | Eh |
| Dispersion correction | -0.058422179 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 72.62390 | -71.97127 | 0.65263 |
| y | -17.89001 | 17.86058 | -0.02943 |
| z | 31.47465 | -31.05998 | 0.41468 |
| μ [Debye] | 1.96682 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.44790981 | Eh |
| CPCM Dielectric | -0.01180673 | Eh |
| Nuclear Repulsion | 3570.80046098 | Eh |
| MP2 Energy | -1592.9566836 | Eh |
| Dispersion correction | -0.058422179 | Eh |
Report data
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