GENERAL INFO
| Title: | /3b-potol3/3b-potol3-12-ts-rxt-t1/3b-potol3-12-ts-rxt-t1-orcasp 3b-potol3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5062 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.095965 |
| Pd1 | O2 | 1.980635 |
| Pd1 | P28 | 2.223430 |
| O2 | H3 | 0.978840 |
| O4 | H6 | 0.976225 |
| O4 | B7 | 1.594858 |
| O5 | B7 | 1.427277 |
| O5 | H26 | 0.974154 |
| B7 | C9 | 1.632444 |
| B7 | O8 | 1.468275 |
| O8 | H27 | 0.972837 |
| C9 | C10 | 1.402602 |
| C9 | C11 | 1.432057 |
| C10 | C14 | 1.432575 |
| C10 | H21 | 1.104459 |
| C11 | H19 | 1.102217 |
| C11 | C12 | 1.386001 |
| C12 | C13 | 1.429814 |
| C12 | H20 | 1.102646 |
| C13 | C18 | 1.424384 |
| C13 | C14 | 1.440623 |
| C14 | C15 | 1.423720 |
| C15 | C16 | 1.389337 |
| C15 | H24 | 1.100199 |
| C16 | C17 | 1.420359 |
| C16 | H25 | 1.100879 |
| C17 | H22 | 1.100804 |
| C17 | C18 | 1.389031 |
| C18 | H23 | 1.101776 |
| P28 | C57 | 1.841853 |
| P28 | C43 | 1.833041 |
| P28 | C29 | 1.841616 |
| C29 | C41 | 1.412293 |
| C29 | C30 | 1.428630 |
| C30 | C35 | 1.410395 |
| C30 | C31 | 1.504281 |
| C31 | H33 | 1.113659 |
| C31 | H32 | 1.105507 |
| C31 | H34 | 1.108719 |
| C35 | H36 | 1.101141 |
| C35 | C37 | 1.401287 |
| C37 | H38 | 1.100531 |
| C37 | C39 | 1.401582 |
| C39 | C41 | 1.400630 |
| C39 | H40 | 1.100160 |
| C41 | H42 | 1.099750 |
| C43 | C52 | 1.424908 |
| C43 | C44 | 1.410650 |
| C44 | C46 | 1.400195 |
| C44 | H45 | 1.100306 |
| C46 | H47 | 1.100197 |
| C46 | C48 | 1.402979 |
| C48 | C49 | 1.401431 |
| C48 | H51 | 1.100564 |
| C49 | C52 | 1.410502 |
| C49 | H50 | 1.101238 |
| C52 | C53 | 1.504786 |
| C53 | H55 | 1.109997 |
| C53 | H56 | 1.106167 |
| C53 | H54 | 1.108842 |
| C57 | C66 | 1.425135 |
| C57 | C58 | 1.411934 |
| C58 | H59 | 1.103666 |
| C58 | C60 | 1.400606 |
| C60 | H61 | 1.100220 |
| C60 | C62 | 1.401661 |
| C62 | H65 | 1.100848 |
| C62 | C63 | 1.401544 |
| C63 | C66 | 1.411045 |
| C63 | H64 | 1.101574 |
| C66 | C67 | 1.508688 |
| C67 | H68 | 1.106909 |
| C67 | H70 | 1.107020 |
| C67 | H69 | 1.109358 |
Solvation input
| CPCM Dielectric | -0.01878920Eh |
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 | -1990.49049645 | Eh |
| Nuclear Repulsion | 4980.42027959 | Eh |
| Electronic Energy | -6970.91077604 | Eh |
| One Electron Energy | -12691.87557448 | Eh |
| Two Electron Energy | 5720.96479844 | Eh |
| Potential Energy | -3894.88910456 | Eh |
| Kinetic Energy | 1904.39860811 | Eh |
| Virial Ratio | 2.04520686 | |
| MP2 Energy | -1993.59314128 | Eh |
| Dispersion correction | -0.073221188 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.78542 | 46.17110 | -2.61433 |
| y | 51.38858 | -49.24115 | 2.14743 |
| z | -57.53862 | 56.09264 | -1.44598 |
| μ [Debye] | 9.35195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1990.49049645 | Eh |
| CPCM Dielectric | -0.0187892 | Eh |
| Nuclear Repulsion | 4980.42027959 | Eh |
| MP2 Energy | -1993.59314128 | Eh |
| Dispersion correction | -0.073221188 | Eh |
Report data
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