GENERAL INFO
| Title: | /9h-pme3/9h-pme3-40-ts-t2-p1 9h-pme3-40-ts-t2-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/254 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H29BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.021175 |
| Pd1 | O2 | 2.011197 |
| Pd1 | P28 | 2.374341 |
| O2 | H3 | 0.977465 |
| O4 | B7 | 1.380261 |
| O4 | H6 | 0.991944 |
| O5 | H26 | 0.976673 |
| O5 | B7 | 1.374551 |
| B7 | O8 | 1.376177 |
| O8 | H27 | 0.974032 |
| C9 | C10 | 1.394939 |
| C9 | C11 | 1.431266 |
| C10 | H21 | 1.101483 |
| C10 | C14 | 1.427865 |
| C11 | C12 | 1.389255 |
| C11 | H19 | 1.102240 |
| C12 | C13 | 1.425147 |
| C12 | H20 | 1.102603 |
| C13 | C14 | 1.443912 |
| C13 | C18 | 1.426069 |
| C14 | C15 | 1.427667 |
| C15 | C16 | 1.386953 |
| C15 | H24 | 1.101774 |
| C16 | C17 | 1.422352 |
| C16 | H25 | 1.100988 |
| C17 | H22 | 1.100765 |
| C17 | C18 | 1.387205 |
| C18 | H23 | 1.101806 |
| P28 | C29 | 1.843222 |
| P28 | C31 | 1.838175 |
| P28 | C30 | 1.849425 |
| C29 | H44 | 1.107726 |
| C29 | H42 | 1.107424 |
| C29 | H43 | 1.109347 |
| C30 | H40 | 1.108441 |
| C30 | H41 | 1.109313 |
| C30 | H39 | 1.107426 |
| C31 | H37 | 1.107601 |
| C31 | H36 | 1.108521 |
| C31 | H38 | 1.108061 |
| P32 | C33 | 1.850460 |
| P32 | C35 | 1.851939 |
| P32 | C34 | 1.864064 |
| C33 | H50 | 1.109670 |
| C33 | H48 | 1.107699 |
| C33 | H49 | 1.107243 |
| C34 | H51 | 1.108206 |
| C34 | H52 | 1.110541 |
| C34 | H53 | 1.108662 |
| C35 | H47 | 1.107274 |
| C35 | H46 | 1.106544 |
| C35 | H45 | 1.110134 |
Solvation input
| CPCM Dielectric | -0.01548287Eh |
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 | -1759.91249130 | Eh |
| Nuclear Repulsion | 2817.53176984 | Eh |
| Electronic Energy | -4577.44426114 | Eh |
| One Electron Energy | -8078.58870348 | Eh |
| Two Electron Energy | 3501.14444234 | Eh |
| Potential Energy | -3435.91303727 | Eh |
| Kinetic Energy | 1676.00054597 | Eh |
| Virial Ratio | 2.05006678 | |
| MP2 Energy | -1762.07341702 | Eh |
| Dispersion correction | -0.046727602 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.49945 | -35.92787 | -2.42842 |
| y | -27.45880 | 26.76115 | -0.69766 |
| z | 53.44035 | -52.11901 | 1.32134 |
| μ [Debye] | 7.24743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1759.9124913 | Eh |
| CPCM Dielectric | -0.01548287 | Eh |
| Nuclear Repulsion | 2817.53176984 | Eh |
| MP2 Energy | -1762.07341702 | Eh |
| Dispersion correction | -0.046727602 | Eh |
Report data
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