GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome12-ts-rxt-t1/3h-ptbu3-6ome12-ts-rxt-t1-orcasp 3h_ptbu3_6ome12_ts_rxt_t1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5580 |
| 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 | O4 | 2.118001 |
| Pd1 | O2 | 1.978483 |
| Pd1 | P27 | 2.271157 |
| O2 | H3 | 0.979572 |
| O4 | B7 | 1.592997 |
| O4 | H6 | 0.979507 |
| O5 | B7 | 1.426085 |
| O5 | H25 | 0.973603 |
| B7 | O8 | 1.478687 |
| B7 | C9 | 1.630911 |
| O8 | H26 | 0.973368 |
| C9 | C11 | 1.437362 |
| C9 | C10 | 1.399073 |
| C10 | H21 | 1.102423 |
| C10 | C14 | 1.429882 |
| C11 | C12 | 1.383215 |
| C11 | H19 | 1.101314 |
| C12 | H20 | 1.102059 |
| C12 | C13 | 1.432370 |
| C13 | C14 | 1.443379 |
| C13 | C18 | 1.416177 |
| C14 | C15 | 1.421539 |
| C15 | C16 | 1.391289 |
| C15 | H23 | 1.101577 |
| C16 | C17 | 1.424607 |
| C16 | H24 | 1.098043 |
| C17 | O67 | 1.363679 |
| C17 | C18 | 1.398124 |
| C18 | H22 | 1.100202 |
| P27 | C28 | 1.947350 |
| P27 | C54 | 1.940631 |
| P27 | C41 | 1.947105 |
| C28 | C37 | 1.540956 |
| C28 | C29 | 1.542116 |
| C28 | C33 | 1.545339 |
| C29 | H30 | 1.107289 |
| C29 | H31 | 1.109986 |
| C29 | H32 | 1.105108 |
| C33 | H34 | 1.111161 |
| C33 | H36 | 1.101540 |
| C33 | H35 | 1.104792 |
| C37 | H38 | 1.103358 |
| C37 | H39 | 1.106095 |
| C37 | H40 | 1.111006 |
| C41 | C50 | 1.539128 |
| C41 | C46 | 1.542608 |
| C41 | C42 | 1.544707 |
| C42 | H43 | 1.107187 |
| C42 | H45 | 1.110960 |
| C42 | H44 | 1.104212 |
| C46 | H48 | 1.110767 |
| C46 | H49 | 1.105732 |
| C46 | H47 | 1.107395 |
| C50 | H51 | 1.110778 |
| C50 | H53 | 1.106205 |
| C50 | H52 | 1.105678 |
| C54 | C55 | 1.540383 |
| C54 | C63 | 1.541234 |
| C54 | C59 | 1.541452 |
| C55 | H57 | 1.105215 |
| C55 | H58 | 1.110324 |
| C55 | H56 | 1.108149 |
| C59 | H60 | 1.106328 |
| C59 | H62 | 1.110638 |
| C59 | H61 | 1.101443 |
| C63 | H65 | 1.105168 |
| C63 | H66 | 1.110812 |
| C63 | H64 | 1.104495 |
| O67 | C68 | 1.413734 |
| C68 | H71 | 1.106004 |
| C68 | H69 | 1.113475 |
| C68 | H70 | 1.113690 |
Solvation input
| CPCM Dielectric | -0.01716038Eh |
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 | -1766.27983072 | Eh |
| Nuclear Repulsion | 4111.50639099 | Eh |
| Electronic Energy | -5877.78622171 | Eh |
| One Electron Energy | -10657.87139323 | Eh |
| Two Electron Energy | 4780.08517152 | Eh |
| Potential Energy | -3447.52408542 | Eh |
| Kinetic Energy | 1681.24425470 | Eh |
| Virial Ratio | 2.05057895 | |
| MP2 Energy | -1769.03829448 | Eh |
| Dispersion correction | -0.065296288 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.50816 | 3.44928 | -2.05889 |
| y | 97.62787 | -95.32636 | 2.30151 |
| z | -42.75170 | 42.78859 | 0.03689 |
| μ [Debye] | 7.84972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.27983072 | Eh |
| CPCM Dielectric | -0.01716038 | Eh |
| Nuclear Repulsion | 4111.50639099 | Eh |
| MP2 Energy | -1769.03829448 | Eh |
| Dispersion correction | -0.065296288 | Eh |
Report data
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