GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-19-t3/3l-phdavephos-19-t3-orcasp 3l-phdavephos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4332 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H34NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.007214 |
| Pd1 | O2 | 1.997340 |
| Pd1 | O4 | 2.196523 |
| Pd1 | P24 | 2.412806 |
| O2 | H3 | 0.976926 |
| O4 | H5 | 0.986500 |
| O4 | H6 | 0.991793 |
| C7 | C8 | 1.398286 |
| C7 | C9 | 1.431190 |
| C8 | H19 | 1.105205 |
| C8 | C12 | 1.431069 |
| C9 | H17 | 1.100900 |
| C9 | C10 | 1.387227 |
| C10 | H18 | 1.102642 |
| C10 | C11 | 1.426744 |
| C11 | C16 | 1.425264 |
| C11 | C12 | 1.442459 |
| C12 | C13 | 1.425951 |
| C13 | C14 | 1.387713 |
| C13 | H22 | 1.101793 |
| C14 | H23 | 1.100872 |
| C14 | C15 | 1.421235 |
| C15 | C16 | 1.387722 |
| C15 | H20 | 1.100638 |
| C16 | H21 | 1.101675 |
| P24 | C25 | 1.853164 |
| P24 | C36 | 1.841507 |
| P24 | C47 | 1.860815 |
| C25 | C26 | 1.413082 |
| C25 | C34 | 1.408356 |
| C26 | C28 | 1.401006 |
| C26 | H27 | 1.101144 |
| C28 | C30 | 1.405685 |
| C28 | H29 | 1.100918 |
| C30 | H31 | 1.100718 |
| C30 | C32 | 1.402390 |
| C32 | C34 | 1.405139 |
| C32 | H33 | 1.100900 |
| C34 | H35 | 1.099894 |
| C36 | C45 | 1.410192 |
| C36 | C37 | 1.412544 |
| C37 | C39 | 1.403817 |
| C37 | H38 | 1.105470 |
| C39 | C41 | 1.404207 |
| C39 | H40 | 1.101047 |
| C41 | C43 | 1.404408 |
| C41 | H42 | 1.100930 |
| C43 | C45 | 1.403829 |
| C43 | H44 | 1.101007 |
| C45 | H46 | 1.099473 |
| C47 | C48 | 1.412094 |
| C47 | C56 | 1.425158 |
| C48 | C49 | 1.401386 |
| C48 | H55 | 1.100424 |
| C49 | C51 | 1.401939 |
| C49 | H50 | 1.100397 |
| C51 | H52 | 1.100581 |
| C51 | C53 | 1.399940 |
| C53 | H54 | 1.100735 |
| C53 | C56 | 1.414990 |
| C56 | C57 | 1.490318 |
| C57 | C66 | 1.430803 |
| C57 | C58 | 1.414371 |
| C58 | H59 | 1.102008 |
| C58 | C60 | 1.405868 |
| C60 | C62 | 1.402943 |
| C60 | H61 | 1.099823 |
| C62 | H63 | 1.100018 |
| C62 | C64 | 1.398582 |
| C64 | C66 | 1.418828 |
| C64 | H65 | 1.096717 |
| C66 | N67 | 1.401623 |
| N67 | C72 | 1.457771 |
| N67 | C68 | 1.455510 |
| C68 | H69 | 1.106948 |
| C68 | H70 | 1.110849 |
| C68 | H71 | 1.118289 |
| C72 | H74 | 1.108213 |
| C72 | H75 | 1.104204 |
| C72 | H73 | 1.117417 |
Solvation input
| CPCM Dielectric | -0.01705898Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2061.18714391 | Eh |
| Nuclear Repulsion | 5398.79455330 | Eh |
| Electronic Energy | -7459.98169722 | Eh |
| One Electron Energy | -13618.10574120 | Eh |
| Two Electron Energy | 6158.12404398 | Eh |
| Potential Energy | -4035.70272510 | Eh |
| Kinetic Energy | 1974.51558118 | Eh |
| Virial Ratio | 2.04389510 | |
| MP2 Energy | -2064.47460018 | Eh |
| Dispersion correction | -0.078926590 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.52047 | -53.89551 | 1.62496 |
| y | 29.89288 | -28.75709 | 1.13580 |
| z | 15.36321 | -13.91085 | 1.45236 |
| μ [Debye] | 6.24677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2061.18714391 | Eh |
| CPCM Dielectric | -0.01705898 | Eh |
| Nuclear Repulsion | 5398.7945533 | Eh |
| MP2 Energy | -2064.47460018 | Eh |
| Dispersion correction | -0.078926590 | Eh |
Report data
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