GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-00-lpdoh2 9c-etjohnphos-00-lpdoh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/583 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H42O4P2Pd2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 1.997444 |
| Pd1 | P11 | 2.224612 |
| Pd1 | O2 | 2.096612 |
| Pd1 | O9 | 2.123659 |
| O2 | H3 | 0.981160 |
| O2 | Pd6 | 2.113087 |
| O4 | H5 | 0.979205 |
| Pd6 | O7 | 1.991218 |
| Pd6 | P12 | 2.221822 |
| Pd6 | O9 | 2.094792 |
| O7 | H8 | 0.979395 |
| O9 | H10 | 0.980945 |
| P11 | C39 | 1.854727 |
| P11 | C34 | 1.858897 |
| P11 | C13 | 1.846257 |
| P12 | C70 | 1.856267 |
| P12 | C65 | 1.849405 |
| P12 | C44 | 1.856261 |
| C13 | C32 | 1.410488 |
| C13 | C14 | 1.422120 |
| C14 | C21 | 1.495516 |
| C14 | C15 | 1.409271 |
| C15 | H16 | 1.100642 |
| C15 | C17 | 1.401876 |
| C17 | H18 | 1.100553 |
| C17 | C19 | 1.401445 |
| C19 | C32 | 1.401909 |
| C19 | H20 | 1.100486 |
| C21 | C22 | 1.413097 |
| C21 | C30 | 1.409096 |
| C22 | H29 | 1.099417 |
| C22 | C23 | 1.403247 |
| C23 | C25 | 1.403881 |
| C23 | H24 | 1.099467 |
| C25 | C27 | 1.405191 |
| C25 | H26 | 1.100086 |
| C27 | H28 | 1.100568 |
| C27 | C30 | 1.406357 |
| C30 | H31 | 1.100920 |
| C32 | H33 | 1.099169 |
| C34 | H76 | 1.111477 |
| C34 | C35 | 1.529373 |
| C34 | H75 | 1.108509 |
| C35 | H36 | 1.107823 |
| C35 | H38 | 1.108782 |
| C35 | H37 | 1.109099 |
| C39 | H78 | 1.112958 |
| C39 | H77 | 1.110005 |
| C39 | C40 | 1.529381 |
| C40 | H41 | 1.107854 |
| C40 | H42 | 1.107698 |
| C40 | H43 | 1.109057 |
| C44 | C63 | 1.413642 |
| C44 | C45 | 1.423770 |
| C45 | C46 | 1.488590 |
| C45 | C57 | 1.415428 |
| C46 | C47 | 1.413296 |
| C46 | C55 | 1.413637 |
| C47 | C49 | 1.403120 |
| C47 | H48 | 1.098397 |
| C49 | C51 | 1.401939 |
| C49 | H50 | 1.099885 |
| C51 | H52 | 1.099775 |
| C51 | C53 | 1.403511 |
| C53 | H54 | 1.099346 |
| C53 | C55 | 1.403729 |
| C55 | H56 | 1.101421 |
| C57 | C59 | 1.398506 |
| C57 | H58 | 1.100460 |
| C59 | C61 | 1.402934 |
| C59 | H60 | 1.100564 |
| C61 | C63 | 1.399569 |
| C61 | H62 | 1.100403 |
| C63 | H64 | 1.101072 |
| C65 | H80 | 1.111785 |
| C65 | C66 | 1.528365 |
| C65 | H79 | 1.109092 |
| C66 | H67 | 1.107695 |
| C66 | H68 | 1.109500 |
| C66 | H69 | 1.108735 |
| C70 | H81 | 1.109936 |
| C70 | C71 | 1.529486 |
| C70 | H82 | 1.110156 |
| C71 | H73 | 1.108448 |
| C71 | H74 | 1.108699 |
| C71 | H72 | 1.108846 |
Solvation input
| CPCM Dielectric | -0.02060511Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2478.10893435 | Eh |
| Nuclear Repulsion | 6294.64640168 | Eh |
| Electronic Energy | -8772.75533603 | Eh |
| One Electron Energy | -16044.52733007 | Eh |
| Two Electron Energy | 7271.77199404 | Eh |
| Potential Energy | -4790.03299255 | Eh |
| Kinetic Energy | 2311.92405820 | Eh |
| Virial Ratio | 2.07188163 | |
| MP2 Energy | -2481.69528287 | Eh |
| Dispersion correction | -0.089326280 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.55545 | 9.50355 | -0.05190 |
| y | -29.66767 | 29.57343 | -0.09424 |
| z | -13.74500 | 13.50719 | -0.23781 |
| μ [Debye] | 0.66344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2478.10893435 | Eh |
| CPCM Dielectric | -0.02060511 | Eh |
| Nuclear Repulsion | 6294.64640168 | Eh |
| MP2 Energy | -2481.69528287 | Eh |
| Dispersion correction | -0.089326280 | Eh |
Report data
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