GENERAL INFO
| Title: | /9h-pme3/9h-pme3-04-ts-c1-c2 9h-pme3-04-ts-c1-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/292 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C13H20BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.219732 |
| Pd1 | O2 | 2.031879 |
| Pd1 | C9 | 2.165910 |
| Pd1 | O4 | 2.116984 |
| O2 | H3 | 0.979156 |
| O4 | H6 | 0.978807 |
| O4 | B7 | 1.515040 |
| O5 | B7 | 1.419152 |
| O5 | H26 | 0.971300 |
| B7 | C9 | 1.865974 |
| B7 | O8 | 1.421887 |
| O8 | H27 | 0.972771 |
| C9 | C11 | 1.438082 |
| C9 | C10 | 1.407484 |
| C10 | H21 | 1.104611 |
| C10 | C14 | 1.424146 |
| C11 | H19 | 1.100900 |
| C11 | C12 | 1.383194 |
| C12 | C13 | 1.428863 |
| C12 | H20 | 1.102283 |
| C13 | C18 | 1.423916 |
| C13 | C14 | 1.444837 |
| C14 | C15 | 1.427189 |
| C15 | H24 | 1.101663 |
| C15 | C16 | 1.386962 |
| C16 | C17 | 1.421725 |
| C16 | H25 | 1.100517 |
| C17 | H22 | 1.100709 |
| C17 | C18 | 1.388659 |
| C18 | H23 | 1.101395 |
| P28 | C33 | 1.834700 |
| P28 | C37 | 1.831357 |
| P28 | C29 | 1.834974 |
| C29 | H31 | 1.107173 |
| C29 | H30 | 1.108782 |
| C29 | H32 | 1.105895 |
| C33 | H34 | 1.106480 |
| C33 | H35 | 1.108821 |
| C33 | H36 | 1.107158 |
| C37 | H40 | 1.106934 |
| C37 | H38 | 1.108715 |
| C37 | H39 | 1.107239 |
Solvation input
| CPCM Dielectric | -0.01418479Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1299.51211127 | Eh |
| Nuclear Repulsion | 2005.99390025 | Eh |
| Electronic Energy | -3305.50601152 | Eh |
| One Electron Energy | -5825.84450267 | Eh |
| Two Electron Energy | 2520.33849115 | Eh |
| Potential Energy | -2515.96248521 | Eh |
| Kinetic Energy | 1216.45037394 | Eh |
| Virial Ratio | 2.06828206 | |
| MP2 Energy | -1301.34402786 | Eh |
| Dispersion correction | -0.035279521 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -99.92042 | 97.22107 | -2.69934 |
| y | 31.14080 | -32.47768 | -1.33688 |
| z | 38.61963 | -38.34529 | 0.27434 |
| μ [Debye] | 7.68824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1299.51211127 | Eh |
| CPCM Dielectric | -0.01418479 | Eh |
| Nuclear Repulsion | 2005.99390025 | Eh |
| MP2 Energy | -1301.34402786 | Eh |
| Dispersion correction | -0.035279521 | Eh |
Report data
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