GENERAL INFO
| Title: | /9g-pet3/9g-pet3-20-ts-t3-t4 9g-pet3-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/320 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P24 | 2.260088 |
| Pd1 | C7 | 2.208913 |
| Pd1 | O4 | 2.118210 |
| Pd1 | H5 | 1.935646 |
| Pd1 | O2 | 1.994986 |
| O2 | H3 | 0.977212 |
| O4 | H6 | 0.979049 |
| O4 | H5 | 1.282856 |
| H5 | C7 | 1.393922 |
| C7 | C8 | 1.399556 |
| C7 | C9 | 1.434662 |
| C8 | C12 | 1.425576 |
| C8 | H19 | 1.103767 |
| C9 | C10 | 1.385269 |
| C9 | H17 | 1.101933 |
| C10 | C11 | 1.428016 |
| C10 | H18 | 1.101998 |
| C11 | C16 | 1.425209 |
| C11 | C12 | 1.444425 |
| C12 | C13 | 1.426708 |
| C13 | H22 | 1.101536 |
| C13 | C14 | 1.386682 |
| C14 | H23 | 1.100619 |
| C14 | C15 | 1.421801 |
| C15 | C16 | 1.387689 |
| C15 | H20 | 1.100747 |
| C16 | H21 | 1.101413 |
| P24 | C25 | 1.844519 |
| P24 | C30 | 1.850278 |
| P24 | C35 | 1.844411 |
| C25 | H43 | 1.111173 |
| C25 | H42 | 1.110612 |
| C25 | C26 | 1.529356 |
| C26 | H28 | 1.108504 |
| C26 | H29 | 1.109474 |
| C26 | H27 | 1.109389 |
| C30 | H40 | 1.110183 |
| C30 | C31 | 1.529281 |
| C30 | H41 | 1.110489 |
| C31 | H32 | 1.109012 |
| C31 | H33 | 1.109049 |
| C31 | H34 | 1.108749 |
| C35 | C36 | 1.528810 |
| C35 | H45 | 1.110721 |
| C35 | H44 | 1.111082 |
| C36 | H39 | 1.109572 |
| C36 | H38 | 1.108549 |
| C36 | H37 | 1.109700 |
Solvation input
| CPCM Dielectric | -0.01274065Eh |
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 | -1241.36652270 | Eh |
| Nuclear Repulsion | 1916.26543047 | Eh |
| Electronic Energy | -3157.63195318 | Eh |
| One Electron Energy | -5561.97824319 | Eh |
| Two Electron Energy | 2404.34629002 | Eh |
| Potential Energy | -2399.56230813 | Eh |
| Kinetic Energy | 1158.19578543 | Eh |
| Virial Ratio | 2.07181060 | |
| MP2 Energy | -1243.18677606 | Eh |
| Dispersion correction | -0.035613478 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.36109 | 23.72753 | 1.36644 |
| y | -7.73512 | 8.59107 | 0.85595 |
| z | -22.63604 | 22.12225 | -0.51379 |
| μ [Debye] | 4.30141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1241.3665227 | Eh |
| CPCM Dielectric | -0.01274065 | Eh |
| Nuclear Repulsion | 1916.26543047 | Eh |
| MP2 Energy | -1243.18677606 | Eh |
| Dispersion correction | -0.035613478 | Eh |
Report data
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