GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-12-ts-rxt-t1/3h-ptbu3-12-ts-rxt-t1-orcasp 3h-ptbu3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4642 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.977359 |
| Pd1 | O4 | 2.117593 |
| Pd1 | P28 | 2.271159 |
| O2 | H3 | 0.979554 |
| O4 | H6 | 0.979554 |
| O4 | B7 | 1.592096 |
| O5 | B7 | 1.426057 |
| O5 | H26 | 0.973582 |
| B7 | O8 | 1.477152 |
| B7 | C9 | 1.631963 |
| O8 | H27 | 0.973371 |
| C9 | C11 | 1.435682 |
| C9 | C10 | 1.399691 |
| C10 | C14 | 1.430097 |
| C10 | H21 | 1.102325 |
| C11 | C12 | 1.384228 |
| C11 | H19 | 1.101212 |
| C12 | H20 | 1.102322 |
| C12 | C13 | 1.429887 |
| C13 | C18 | 1.423504 |
| C13 | C14 | 1.442018 |
| C14 | C15 | 1.425357 |
| C15 | H24 | 1.101625 |
| C15 | C16 | 1.390245 |
| C16 | H25 | 1.100639 |
| C16 | C17 | 1.419448 |
| C17 | H22 | 1.100651 |
| C17 | C18 | 1.389779 |
| C18 | H23 | 1.101683 |
| P28 | C29 | 1.947093 |
| P28 | C55 | 1.938880 |
| P28 | C42 | 1.947364 |
| C29 | C38 | 1.541296 |
| C29 | C30 | 1.542081 |
| C29 | C34 | 1.545759 |
| C30 | H31 | 1.107295 |
| C30 | H32 | 1.109934 |
| C30 | H33 | 1.105094 |
| C34 | H35 | 1.111107 |
| C34 | H37 | 1.101578 |
| C34 | H36 | 1.104736 |
| C38 | H39 | 1.103334 |
| C38 | H40 | 1.106123 |
| C38 | H41 | 1.110962 |
| C42 | C47 | 1.542407 |
| C42 | C51 | 1.539023 |
| C42 | C43 | 1.544579 |
| C43 | H45 | 1.104245 |
| C43 | H44 | 1.107018 |
| C43 | H46 | 1.110922 |
| C47 | H50 | 1.105615 |
| C47 | H48 | 1.107203 |
| C47 | H49 | 1.110732 |
| C51 | H54 | 1.106171 |
| C51 | H52 | 1.110721 |
| C51 | H53 | 1.105710 |
| C55 | C64 | 1.541278 |
| C55 | C60 | 1.541603 |
| C55 | C56 | 1.540461 |
| C56 | H57 | 1.108178 |
| C56 | H59 | 1.110301 |
| C56 | H58 | 1.105182 |
| C60 | H61 | 1.106406 |
| C60 | H63 | 1.110545 |
| C60 | H62 | 1.101394 |
| C64 | H67 | 1.110777 |
| C64 | H65 | 1.104470 |
| C64 | H66 | 1.105115 |
Solvation input
| CPCM Dielectric | -0.01585895Eh |
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 | -1652.05235241 | Eh |
| Nuclear Repulsion | 3756.86628342 | Eh |
| Electronic Energy | -5408.91863583 | Eh |
| One Electron Energy | -9793.57016305 | Eh |
| Two Electron Energy | 4384.65152722 | Eh |
| Potential Energy | -3219.46133569 | Eh |
| Kinetic Energy | 1567.40898328 | Eh |
| Virial Ratio | 2.05400210 | |
| MP2 Energy | -1654.62696947 | Eh |
| Dispersion correction | -0.063021387 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.76780 | 26.34998 | -2.41782 |
| y | 77.46756 | -75.59209 | 1.87547 |
| z | -46.58255 | 45.93426 | -0.64829 |
| μ [Debye] | 7.95039 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1652.05235241 | Eh |
| CPCM Dielectric | -0.01585895 | Eh |
| Nuclear Repulsion | 3756.86628342 | Eh |
| MP2 Energy | -1654.62696947 | Eh |
| Dispersion correction | -0.063021387 | Eh |
Report data
This HTML file
