GENERAL INFO
| Title: | /3g-sphos/3g-sphos-10-ts-c3-c4 3g-sphos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1186 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H45O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.251891 |
| Pd1 | H6 | 1.909147 |
| Pd1 | O4 | 2.137771 |
| Pd1 | C7 | 2.197710 |
| Pd1 | O2 | 2.012568 |
| O2 | H3 | 0.979671 |
| O4 | H5 | 0.978946 |
| H6 | C7 | 1.323873 |
| C7 | C8 | 1.399306 |
| C7 | C9 | 1.435033 |
| C8 | C12 | 1.424615 |
| C8 | H19 | 1.102876 |
| C9 | H17 | 1.099990 |
| C9 | C10 | 1.383096 |
| C10 | H18 | 1.101041 |
| C10 | C11 | 1.427502 |
| C11 | C12 | 1.444099 |
| C11 | C16 | 1.424717 |
| C12 | C13 | 1.427147 |
| C13 | H22 | 1.101733 |
| C13 | C14 | 1.387092 |
| C14 | C15 | 1.421948 |
| C14 | H23 | 1.100505 |
| C15 | H20 | 1.100737 |
| C15 | C16 | 1.388358 |
| C16 | H21 | 1.101357 |
| P24 | C42 | 1.872744 |
| P24 | C25 | 1.862617 |
| P24 | C59 | 1.856323 |
| C25 | H38 | 1.111691 |
| C25 | C39 | 1.540948 |
| C25 | C26 | 1.538809 |
| C26 | C27 | 1.536733 |
| C26 | H37 | 1.109886 |
| C26 | H36 | 1.106544 |
| C27 | H29 | 1.112526 |
| C27 | H28 | 1.111307 |
| C27 | C30 | 1.534394 |
| C30 | H32 | 1.114053 |
| C30 | H31 | 1.110774 |
| C30 | C33 | 1.534116 |
| C33 | H34 | 1.112567 |
| C33 | H35 | 1.110540 |
| C33 | C39 | 1.534908 |
| C39 | H40 | 1.112513 |
| C39 | H41 | 1.107998 |
| C42 | C56 | 1.537749 |
| C42 | H55 | 1.112379 |
| C42 | C43 | 1.542347 |
| C43 | C44 | 1.534733 |
| C43 | H54 | 1.109296 |
| C43 | H53 | 1.111269 |
| C44 | C47 | 1.534618 |
| C44 | H46 | 1.113812 |
| C44 | H45 | 1.110206 |
| C47 | C50 | 1.534215 |
| C47 | H48 | 1.110362 |
| C47 | H49 | 1.113449 |
| C50 | H52 | 1.110313 |
| C50 | H51 | 1.113895 |
| C50 | C56 | 1.536705 |
| C56 | H57 | 1.110881 |
| C56 | H58 | 1.108905 |
| C59 | C68 | 1.427651 |
| C59 | C60 | 1.413112 |
| C60 | C61 | 1.399970 |
| C60 | H67 | 1.097219 |
| C61 | H62 | 1.100394 |
| C61 | C63 | 1.399881 |
| C63 | C65 | 1.399667 |
| C63 | H64 | 1.100659 |
| C65 | H66 | 1.100061 |
| C65 | C68 | 1.410694 |
| C68 | C69 | 1.495046 |
| C69 | C82 | 1.419948 |
| C69 | C70 | 1.417991 |
| C70 | O71 | 1.356813 |
| C70 | C76 | 1.412723 |
| O71 | C72 | 1.425877 |
| C72 | H74 | 1.104338 |
| C72 | H73 | 1.109252 |
| C72 | H75 | 1.112357 |
| C76 | H77 | 1.095660 |
| C76 | C78 | 1.397393 |
| C78 | C79 | 1.401681 |
| C78 | H81 | 1.100573 |
| C79 | C82 | 1.408453 |
| C79 | H80 | 1.096827 |
| C82 | O83 | 1.367077 |
| O83 | C84 | 1.414433 |
| C84 | H85 | 1.105836 |
| C84 | H86 | 1.112885 |
| C84 | H87 | 1.112342 |
Solvation input
| CPCM Dielectric | -0.01738933Eh |
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 | -2163.17366838 | Eh |
| Nuclear Repulsion | 6219.90586195 | Eh |
| Electronic Energy | -8383.07953033 | Eh |
| One Electron Energy | -15400.04467868 | Eh |
| Two Electron Energy | 7016.96514835 | Eh |
| Potential Energy | -4239.41194308 | Eh |
| Kinetic Energy | 2076.23827471 | Eh |
| Virial Ratio | 2.04187159 | |
| MP2 Energy | -2166.68101572 | Eh |
| Dispersion correction | -0.085442507 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.09379 | -50.10627 | -0.01248 |
| y | 15.29245 | -15.07435 | 0.21810 |
| z | 151.98089 | -149.44653 | 2.53436 |
| μ [Debye] | 6.46571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2163.17366838 | Eh |
| CPCM Dielectric | -0.01738933 | Eh |
| Nuclear Repulsion | 6219.90586195 | Eh |
| MP2 Energy | -2166.68101572 | Eh |
| Dispersion correction | -0.085442507 | Eh |
Report data
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