GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-19-t3/3u-tbumephos-19-t3-orcasp 3u-tbumephos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3726 |
| 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 | O2 | 1.994693 |
| Pd1 | C7 | 2.008446 |
| Pd1 | O4 | 2.210815 |
| Pd1 | P24 | 2.457424 |
| O2 | H3 | 0.976900 |
| O4 | H6 | 0.990624 |
| O4 | H5 | 0.987580 |
| C7 | C8 | 1.399334 |
| C7 | C9 | 1.431467 |
| C8 | C12 | 1.431225 |
| C8 | H19 | 1.105855 |
| C9 | C10 | 1.387053 |
| C9 | H17 | 1.100510 |
| C10 | H18 | 1.102671 |
| C10 | C11 | 1.426698 |
| C11 | C12 | 1.442270 |
| C11 | C16 | 1.425183 |
| C12 | C13 | 1.425844 |
| C13 | H22 | 1.101863 |
| C13 | C14 | 1.387794 |
| C14 | C15 | 1.421187 |
| C14 | H23 | 1.100876 |
| C15 | C16 | 1.387783 |
| C15 | H20 | 1.100627 |
| C16 | H21 | 1.101679 |
| P24 | C38 | 1.934537 |
| P24 | C25 | 1.924217 |
| P24 | C51 | 1.867893 |
| C25 | C34 | 1.540550 |
| C25 | C26 | 1.542599 |
| C25 | C30 | 1.536347 |
| C26 | H28 | 1.111300 |
| C26 | H27 | 1.110033 |
| C26 | H29 | 1.108111 |
| C30 | H32 | 1.111279 |
| C30 | H31 | 1.106687 |
| C30 | H33 | 1.105509 |
| C34 | H37 | 1.108279 |
| C34 | H35 | 1.111333 |
| C34 | H36 | 1.109816 |
| C38 | C39 | 1.536565 |
| C38 | C43 | 1.540809 |
| C38 | C47 | 1.543881 |
| C39 | H41 | 1.106554 |
| C39 | H42 | 1.106354 |
| C39 | H40 | 1.111478 |
| C43 | H45 | 1.107544 |
| C43 | H46 | 1.107452 |
| C43 | H44 | 1.111210 |
| C47 | H49 | 1.111354 |
| C47 | H48 | 1.108947 |
| C47 | H50 | 1.106429 |
| C51 | C60 | 1.424307 |
| C51 | C52 | 1.416199 |
| C52 | H59 | 1.095685 |
| C52 | C53 | 1.399377 |
| C53 | C55 | 1.401786 |
| C53 | H54 | 1.100500 |
| C55 | C57 | 1.397520 |
| C55 | H56 | 1.100536 |
| C57 | H58 | 1.100780 |
| C57 | C60 | 1.415505 |
| C60 | C61 | 1.495191 |
| C61 | C62 | 1.426043 |
| C61 | C73 | 1.409463 |
| C62 | C67 | 1.414177 |
| C62 | C63 | 1.512399 |
| C63 | H66 | 1.108037 |
| C63 | H65 | 1.109548 |
| C63 | H64 | 1.107437 |
| C67 | C69 | 1.403684 |
| C67 | H68 | 1.101959 |
| C69 | H72 | 1.099911 |
| C69 | C70 | 1.400052 |
| C70 | H71 | 1.099185 |
| C70 | C73 | 1.402640 |
| C73 | H74 | 1.097722 |
Solvation input
| CPCM Dielectric | -0.01548221Eh |
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 | -1819.56167376 | Eh |
| Nuclear Repulsion | 4505.51771567 | Eh |
| Electronic Energy | -6325.07938942 | Eh |
| One Electron Energy | -11507.83660662 | Eh |
| Two Electron Energy | 5182.75721720 | Eh |
| Potential Energy | -3553.43380694 | Eh |
| Kinetic Energy | 1733.87213318 | Eh |
| Virial Ratio | 2.04942091 | |
| MP2 Energy | -1822.48248059 | Eh |
| Dispersion correction | -0.072510263 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.30100 | -49.56061 | 1.74039 |
| y | -24.54782 | 23.27574 | -1.27209 |
| z | -26.56313 | 25.03087 | -1.53226 |
| μ [Debye] | 6.72256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1819.56167376 | Eh |
| CPCM Dielectric | -0.01548221 | Eh |
| Nuclear Repulsion | 4505.51771567 | Eh |
| MP2 Energy | -1822.48248059 | Eh |
| Dispersion correction | -0.072510263 | Eh |
Report data
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