GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-21-t4/3u-tbumephos-21-t4-orcasp 3u-tbumephos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3722 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.038431 |
| Pd1 | O2 | 2.018666 |
| Pd1 | P24 | 2.292301 |
| O2 | H3 | 0.978087 |
| O4 | H6 | 0.977237 |
| H5 | C7 | 1.099810 |
| C7 | C8 | 1.406241 |
| C7 | C9 | 1.429510 |
| C8 | H19 | 1.099872 |
| C8 | C12 | 1.436608 |
| C9 | H17 | 1.099914 |
| C9 | C10 | 1.383913 |
| C10 | C11 | 1.434730 |
| C10 | H18 | 1.101328 |
| C11 | C16 | 1.422142 |
| C11 | C12 | 1.439565 |
| C12 | C13 | 1.420821 |
| C13 | H22 | 1.100719 |
| C13 | C14 | 1.389606 |
| C14 | C15 | 1.418416 |
| C14 | H23 | 1.100486 |
| C15 | C16 | 1.389593 |
| C15 | H20 | 1.100582 |
| C16 | H21 | 1.101183 |
| P24 | C25 | 1.925177 |
| P24 | C38 | 1.939002 |
| P24 | C51 | 1.859208 |
| C25 | C26 | 1.541397 |
| C25 | C30 | 1.538295 |
| C25 | C34 | 1.540832 |
| C26 | H29 | 1.108873 |
| C26 | H28 | 1.111090 |
| C26 | H27 | 1.109680 |
| C30 | H32 | 1.110984 |
| C30 | H33 | 1.104066 |
| C30 | H31 | 1.106724 |
| C34 | H36 | 1.109674 |
| C34 | H35 | 1.111135 |
| C34 | H37 | 1.107786 |
| C38 | C43 | 1.539913 |
| C38 | C39 | 1.537867 |
| C38 | C47 | 1.544056 |
| C39 | H40 | 1.110842 |
| C39 | H42 | 1.106739 |
| C39 | H41 | 1.106368 |
| C43 | H44 | 1.111202 |
| C43 | H46 | 1.107063 |
| C43 | H45 | 1.110546 |
| C47 | H50 | 1.107254 |
| C47 | H48 | 1.105314 |
| C47 | H49 | 1.111250 |
| C51 | C52 | 1.415999 |
| C51 | C60 | 1.425327 |
| C52 | H59 | 1.096457 |
| C52 | C53 | 1.398955 |
| C53 | C55 | 1.401500 |
| C53 | H54 | 1.100340 |
| C55 | C57 | 1.397454 |
| C55 | H56 | 1.100506 |
| C57 | C60 | 1.415680 |
| C57 | H58 | 1.100470 |
| C60 | C61 | 1.495311 |
| C61 | C73 | 1.410414 |
| C61 | C62 | 1.424336 |
| C62 | C63 | 1.512204 |
| C62 | C67 | 1.411296 |
| C63 | H66 | 1.107692 |
| C63 | H64 | 1.107175 |
| C63 | H65 | 1.110028 |
| C67 | C69 | 1.402316 |
| C67 | H68 | 1.101542 |
| C69 | C70 | 1.401147 |
| C69 | H72 | 1.100886 |
| C70 | H71 | 1.099821 |
| C70 | C73 | 1.403261 |
| C73 | H74 | 1.096525 |
Solvation input
| CPCM Dielectric | -0.01566120Eh |
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 | -1819.56363233 | Eh |
| Nuclear Repulsion | 4645.56325265 | Eh |
| Electronic Energy | -6465.12688498 | Eh |
| One Electron Energy | -11788.68671019 | Eh |
| Two Electron Energy | 5323.55982522 | Eh |
| Potential Energy | -3553.38329923 | Eh |
| Kinetic Energy | 1733.81966690 | Eh |
| Virial Ratio | 2.04945380 | |
| MP2 Energy | -1822.48738703 | Eh |
| Dispersion correction | -0.074983324 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.12595 | -57.55434 | 0.57161 |
| y | 29.61427 | -29.56844 | 0.04582 |
| z | -3.47661 | 3.41915 | -0.05746 |
| μ [Debye] | 1.46487 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1819.56363233 | Eh |
| CPCM Dielectric | -0.0156612 | Eh |
| Nuclear Repulsion | 4645.56325265 | Eh |
| MP2 Energy | -1822.48738703 | Eh |
| Dispersion correction | -0.074983324 | Eh |
Report data
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