GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-10-ts-c3-c4/3g-ptbu2cy-10-ts-c3-c4-orcasp 3g-ptbu2cy-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4700 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.112609 |
| Pd1 | C7 | 2.242297 |
| Pd1 | H6 | 1.921511 |
| Pd1 | P24 | 2.290616 |
| Pd1 | O2 | 2.009300 |
| O2 | H3 | 0.980310 |
| O4 | H5 | 0.979905 |
| H6 | C7 | 1.290791 |
| C7 | C8 | 1.399896 |
| C7 | C9 | 1.433252 |
| C8 | C12 | 1.422941 |
| C8 | H19 | 1.102707 |
| C9 | H17 | 1.100984 |
| C9 | C10 | 1.385074 |
| C10 | C11 | 1.428106 |
| C10 | H18 | 1.101760 |
| C11 | C16 | 1.424820 |
| C11 | C12 | 1.444688 |
| C12 | C13 | 1.426549 |
| C13 | C14 | 1.386395 |
| C13 | H22 | 1.101190 |
| C14 | H23 | 1.100397 |
| C14 | C15 | 1.421870 |
| C15 | C16 | 1.388229 |
| C15 | H20 | 1.100659 |
| C16 | H21 | 1.101286 |
| P24 | C38 | 1.924837 |
| P24 | C51 | 1.895747 |
| P24 | C25 | 1.923351 |
| C25 | C34 | 1.539691 |
| C25 | C30 | 1.542444 |
| C25 | C26 | 1.541280 |
| C26 | H27 | 1.110482 |
| C26 | H28 | 1.106414 |
| C26 | H29 | 1.106662 |
| C30 | H31 | 1.103233 |
| C30 | H32 | 1.111062 |
| C30 | H33 | 1.107159 |
| C34 | H35 | 1.105723 |
| C34 | H37 | 1.104765 |
| C34 | H36 | 1.111232 |
| C38 | C39 | 1.544260 |
| C38 | C43 | 1.538278 |
| C38 | C47 | 1.541554 |
| C39 | H41 | 1.111187 |
| C39 | H42 | 1.105391 |
| C39 | H40 | 1.107136 |
| C43 | H44 | 1.111065 |
| C43 | H46 | 1.106578 |
| C43 | H45 | 1.106211 |
| C47 | H50 | 1.107920 |
| C47 | H48 | 1.106312 |
| C47 | H49 | 1.111325 |
| C51 | C64 | 1.543875 |
| C51 | C52 | 1.543792 |
| C51 | H67 | 1.113269 |
| C52 | H54 | 1.108732 |
| C52 | C55 | 1.537065 |
| C52 | H53 | 1.105775 |
| C55 | H56 | 1.110459 |
| C55 | C57 | 1.530955 |
| C55 | H63 | 1.113537 |
| C57 | H58 | 1.113750 |
| C57 | H59 | 1.110180 |
| C57 | C60 | 1.530674 |
| C60 | H61 | 1.110011 |
| C60 | H62 | 1.109325 |
| C60 | C64 | 1.535040 |
| C64 | H65 | 1.110427 |
| C64 | H66 | 1.108224 |
Solvation input
| CPCM Dielectric | -0.01321074Eh |
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 | -1553.57194615 | Eh |
| Nuclear Repulsion | 3488.59771266 | Eh |
| Electronic Energy | -5042.16965881 | Eh |
| One Electron Energy | -9118.90556682 | Eh |
| Two Electron Energy | 4076.73590801 | Eh |
| Potential Energy | -3022.60108829 | Eh |
| Kinetic Energy | 1469.02914214 | Eh |
| Virial Ratio | 2.05755012 | |
| MP2 Energy | -1556.04285288 | Eh |
| Dispersion correction | -0.060528959 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.42259 | -38.12170 | 0.30089 |
| y | 124.34045 | -121.58920 | 2.75125 |
| z | 85.58962 | -84.19888 | 1.39075 |
| μ [Debye] | 7.87303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1553.57194615 | Eh |
| CPCM Dielectric | -0.01321074 | Eh |
| Nuclear Repulsion | 3488.59771266 | Eh |
| MP2 Energy | -1556.04285288 | Eh |
| Dispersion correction | -0.060528959 | Eh |
Report data
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