GENERAL INFO
| Title: | /9g-pet3/9g-pet3-10-ts-c3-c4 9g-pet3-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/340 |
| 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 | H6 | 1.919294 |
| Pd1 | O4 | 2.123127 |
| Pd1 | O2 | 2.015078 |
| Pd1 | P24 | 2.231961 |
| Pd1 | C7 | 2.178967 |
| O2 | H3 | 0.978827 |
| O4 | H5 | 0.979577 |
| H6 | C7 | 1.316675 |
| C7 | C8 | 1.399964 |
| C7 | C9 | 1.434970 |
| C8 | C12 | 1.424837 |
| C8 | H19 | 1.103061 |
| C9 | C10 | 1.384681 |
| C9 | H17 | 1.101418 |
| C10 | C11 | 1.429468 |
| C10 | H18 | 1.101886 |
| C11 | C12 | 1.444553 |
| C11 | C16 | 1.424477 |
| C12 | C13 | 1.426516 |
| C13 | H22 | 1.101517 |
| C13 | C14 | 1.387105 |
| C14 | H23 | 1.100511 |
| C14 | C15 | 1.421344 |
| C15 | H20 | 1.100677 |
| C15 | C16 | 1.388312 |
| C16 | H21 | 1.101347 |
| P24 | C30 | 1.845298 |
| P24 | C35 | 1.843989 |
| P24 | C25 | 1.849974 |
| C25 | H45 | 1.109329 |
| C25 | H44 | 1.110163 |
| C25 | C26 | 1.528432 |
| C26 | H29 | 1.109048 |
| C26 | H27 | 1.108998 |
| C26 | H28 | 1.108786 |
| C30 | H41 | 1.110192 |
| C30 | H40 | 1.111053 |
| C30 | C31 | 1.528992 |
| C31 | H32 | 1.109474 |
| C31 | H34 | 1.109349 |
| C31 | H33 | 1.108539 |
| C35 | H42 | 1.110985 |
| C35 | H43 | 1.110263 |
| C35 | C36 | 1.529119 |
| C36 | H38 | 1.108483 |
| C36 | H39 | 1.109276 |
| C36 | H37 | 1.109645 |
Solvation input
| CPCM Dielectric | -0.01325241Eh |
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 | -1241.36824253 | Eh |
| Nuclear Repulsion | 2019.44112396 | Eh |
| Electronic Energy | -3260.80936648 | Eh |
| One Electron Energy | -5767.43273056 | Eh |
| Two Electron Energy | 2506.62336408 | Eh |
| Potential Energy | -2399.59097504 | Eh |
| Kinetic Energy | 1158.22273251 | Eh |
| Virial Ratio | 2.07178715 | |
| MP2 Energy | -1243.19388402 | Eh |
| Dispersion correction | -0.037975338 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 93.83188 | -91.97452 | 1.85736 |
| y | -74.16090 | 71.89035 | -2.27055 |
| z | -53.87974 | 52.77495 | -1.10479 |
| μ [Debye] | 7.96754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1241.36824253 | Eh |
| CPCM Dielectric | -0.01325241 | Eh |
| Nuclear Repulsion | 2019.44112396 | Eh |
| MP2 Energy | -1243.19388402 | Eh |
| Dispersion correction | -0.037975338 | Eh |
Report data
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