GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome02-ts-rxt-c1/3h-ptbu3-6ome02-ts-rxt-c1-orcasp 3h_ptbu3_6ome02_ts_rxt_c1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5600 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P27 | 2.268340 |
| Pd1 | O7 | 2.011860 |
| Pd1 | O2 | 2.114330 |
| O2 | B5 | 1.579720 |
| O2 | H4 | 0.977771 |
| O3 | B5 | 1.437085 |
| O3 | H26 | 0.971671 |
| B5 | C9 | 1.643325 |
| B5 | O6 | 1.459957 |
| O6 | H25 | 0.974737 |
| O7 | H8 | 0.980861 |
| C9 | C11 | 1.438037 |
| C9 | C10 | 1.404105 |
| C10 | H21 | 1.102315 |
| C10 | C14 | 1.428393 |
| C11 | H19 | 1.101072 |
| C11 | C12 | 1.381348 |
| C12 | H20 | 1.101959 |
| C12 | C13 | 1.432871 |
| C13 | C14 | 1.443524 |
| C13 | C18 | 1.415502 |
| C14 | C15 | 1.421299 |
| C15 | H23 | 1.101498 |
| C15 | C16 | 1.389212 |
| C16 | H24 | 1.098035 |
| C16 | C17 | 1.426045 |
| C17 | O67 | 1.362417 |
| C17 | C18 | 1.398131 |
| C18 | H22 | 1.100107 |
| P27 | C28 | 1.931336 |
| P27 | C41 | 1.933642 |
| P27 | C54 | 1.932105 |
| C28 | C29 | 1.541392 |
| C28 | C33 | 1.541745 |
| C28 | C37 | 1.539772 |
| C29 | H31 | 1.104958 |
| C29 | H30 | 1.110169 |
| C29 | H32 | 1.108209 |
| C33 | H35 | 1.105083 |
| C33 | H36 | 1.101413 |
| C33 | H34 | 1.110943 |
| C37 | H39 | 1.105037 |
| C37 | H38 | 1.111024 |
| C37 | H40 | 1.105963 |
| C41 | C50 | 1.537879 |
| C41 | C42 | 1.548386 |
| C41 | C46 | 1.539018 |
| C42 | H43 | 1.109054 |
| C42 | H44 | 1.103085 |
| C42 | H45 | 1.109420 |
| C46 | H48 | 1.109317 |
| C46 | H49 | 1.105198 |
| C46 | H47 | 1.104256 |
| C50 | H51 | 1.106073 |
| C50 | H53 | 1.111136 |
| C50 | H52 | 1.105288 |
| C54 | C55 | 1.542142 |
| C54 | C63 | 1.538705 |
| C54 | C59 | 1.544936 |
| C55 | H56 | 1.108712 |
| C55 | H57 | 1.105929 |
| C55 | H58 | 1.110883 |
| C59 | H61 | 1.107352 |
| C59 | H62 | 1.103336 |
| C59 | H60 | 1.111013 |
| C63 | H65 | 1.105920 |
| C63 | H66 | 1.110980 |
| C63 | H64 | 1.106175 |
| O67 | C68 | 1.414154 |
| C68 | H71 | 1.105929 |
| C68 | H69 | 1.113526 |
| C68 | H70 | 1.113324 |
Solvation input
| CPCM Dielectric | -0.01570309Eh |
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 | -1766.28001428 | Eh |
| Nuclear Repulsion | 4085.24699443 | Eh |
| Electronic Energy | -5851.52700871 | Eh |
| One Electron Energy | -10605.29098835 | Eh |
| Two Electron Energy | 4753.76397964 | Eh |
| Potential Energy | -3447.56163244 | Eh |
| Kinetic Energy | 1681.28161815 | Eh |
| Virial Ratio | 2.05055572 | |
| MP2 Energy | -1769.03666526 | Eh |
| Dispersion correction | -0.065166896 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.36913 | 41.08270 | 0.71357 |
| y | 116.11358 | -112.88901 | 3.22457 |
| z | -44.86602 | 44.80366 | -0.06236 |
| μ [Debye] | 8.39599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.28001428 | Eh |
| CPCM Dielectric | -0.01570309 | Eh |
| Nuclear Repulsion | 4085.24699443 | Eh |
| MP2 Energy | -1769.03666526 | Eh |
| Dispersion correction | -0.065166896 | Eh |
Report data
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