GENERAL INFO
| Title: | /9g-pet3/9g-pet3-17-ts-t2-t3 9g-pet3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/326 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.367527 |
| Pd1 | C12 | 2.015657 |
| Pd1 | O2 | 1.982809 |
| O2 | H3 | 0.978272 |
| O4 | H5 | 0.990446 |
| O4 | H6 | 0.987378 |
| O7 | H8 | 0.994910 |
| O7 | B9 | 1.377964 |
| B9 | O10 | 1.386779 |
| B9 | O11 | 1.373911 |
| O10 | H29 | 0.975627 |
| O11 | H30 | 0.974132 |
| C12 | C14 | 1.430735 |
| C12 | C13 | 1.395339 |
| C13 | H24 | 1.102724 |
| C13 | C17 | 1.428548 |
| C14 | C15 | 1.389779 |
| C14 | H22 | 1.103036 |
| C15 | H23 | 1.102232 |
| C15 | C16 | 1.425229 |
| C16 | C21 | 1.425968 |
| C16 | C17 | 1.444144 |
| C17 | C18 | 1.427922 |
| C18 | C19 | 1.387051 |
| C18 | H27 | 1.101630 |
| C19 | C20 | 1.422193 |
| C19 | H28 | 1.100806 |
| C20 | C21 | 1.387271 |
| C20 | H25 | 1.100608 |
| C21 | H26 | 1.101573 |
| P31 | C37 | 1.855856 |
| P31 | C42 | 1.850771 |
| P31 | C32 | 1.855957 |
| C32 | H47 | 1.110904 |
| C32 | H48 | 1.110434 |
| C32 | C33 | 1.531165 |
| C33 | H36 | 1.109072 |
| C33 | H35 | 1.108830 |
| C33 | H34 | 1.110096 |
| C37 | C38 | 1.530620 |
| C37 | H49 | 1.111449 |
| C37 | H50 | 1.109553 |
| C38 | H40 | 1.109169 |
| C38 | H39 | 1.108720 |
| C38 | H41 | 1.109038 |
| C42 | H52 | 1.110791 |
| C42 | C43 | 1.527967 |
| C42 | H51 | 1.111132 |
| C43 | H45 | 1.109228 |
| C43 | H46 | 1.109586 |
| C43 | H44 | 1.108501 |
Solvation input
| CPCM Dielectric | -0.01303295Eh |
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 | -1493.30011416 | Eh |
| Nuclear Repulsion | 2635.93258753 | Eh |
| Electronic Energy | -4129.23270169 | Eh |
| One Electron Energy | -7345.29990847 | Eh |
| Two Electron Energy | 3216.06720678 | Eh |
| Potential Energy | -2902.86471382 | Eh |
| Kinetic Energy | 1409.56459966 | Eh |
| Virial Ratio | 2.05940523 | |
| MP2 Energy | -1495.49284128 | Eh |
| Dispersion correction | -0.043179391 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.25081 | 15.81781 | 1.56700 |
| y | -32.78843 | 32.66102 | -0.12741 |
| z | 21.06029 | -20.52460 | 0.53569 |
| μ [Debye] | 4.22175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1493.30011416 | Eh |
| CPCM Dielectric | -0.01303295 | Eh |
| Nuclear Repulsion | 2635.93258753 | Eh |
| MP2 Energy | -1495.49284128 | Eh |
| Dispersion correction | -0.043179391 | Eh |
Report data
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