GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-14-ts-t1-t2/3g-ptbu2cy-14-ts-t1-t2-orcasp 3g-ptbu2cy-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4692 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.174912 |
| Pd1 | O4 | 2.105239 |
| Pd1 | O2 | 1.988788 |
| Pd1 | P28 | 2.312084 |
| O2 | H3 | 0.978134 |
| O4 | H6 | 0.977630 |
| O4 | B7 | 1.513752 |
| O5 | H27 | 0.974107 |
| O5 | B7 | 1.413765 |
| B7 | O8 | 1.411814 |
| B7 | C9 | 1.921545 |
| O8 | H26 | 0.972437 |
| C9 | C10 | 1.401171 |
| C9 | C11 | 1.440147 |
| C10 | H21 | 1.102241 |
| C10 | C14 | 1.424586 |
| C11 | H19 | 1.102519 |
| C11 | C12 | 1.383421 |
| C12 | H20 | 1.101899 |
| C12 | C13 | 1.429022 |
| C13 | C18 | 1.423855 |
| C13 | C14 | 1.444222 |
| C14 | C15 | 1.426873 |
| C15 | H24 | 1.101381 |
| C15 | C16 | 1.387038 |
| C16 | C17 | 1.421381 |
| C16 | H25 | 1.100579 |
| C17 | C18 | 1.388625 |
| C17 | H22 | 1.100750 |
| C18 | H23 | 1.101412 |
| P28 | C29 | 1.917968 |
| P28 | C42 | 1.914191 |
| P28 | C55 | 1.868270 |
| C29 | C30 | 1.537922 |
| C29 | C34 | 1.543865 |
| C29 | C38 | 1.543731 |
| C30 | H32 | 1.111149 |
| C30 | H31 | 1.106392 |
| C30 | H33 | 1.107080 |
| C34 | H35 | 1.110406 |
| C34 | H36 | 1.106834 |
| C34 | H37 | 1.110571 |
| C38 | H41 | 1.109484 |
| C38 | H39 | 1.110875 |
| C38 | H40 | 1.105648 |
| C42 | C43 | 1.544367 |
| C42 | C51 | 1.539392 |
| C42 | C47 | 1.538181 |
| C43 | H44 | 1.104855 |
| C43 | H46 | 1.111130 |
| C43 | H45 | 1.106165 |
| C47 | H50 | 1.106135 |
| C47 | H48 | 1.111237 |
| C47 | H49 | 1.106663 |
| C51 | H53 | 1.106265 |
| C51 | H54 | 1.110719 |
| C51 | H52 | 1.106158 |
| C55 | H71 | 1.114198 |
| C55 | C56 | 1.539567 |
| C55 | C68 | 1.541745 |
| C56 | C59 | 1.537790 |
| C56 | H57 | 1.107144 |
| C56 | H58 | 1.110102 |
| C59 | H60 | 1.110541 |
| C59 | H67 | 1.113006 |
| C59 | C61 | 1.533444 |
| C61 | H63 | 1.110304 |
| C61 | C64 | 1.533645 |
| C61 | H62 | 1.113908 |
| C64 | C68 | 1.534596 |
| C64 | H66 | 1.112100 |
| C64 | H65 | 1.110352 |
| C68 | H69 | 1.112569 |
| C68 | H70 | 1.109063 |
Solvation input
| CPCM Dielectric | -0.01559594Eh |
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 | -1729.25299408 | Eh |
| Nuclear Repulsion | 3953.47396328 | Eh |
| Electronic Energy | -5682.72695736 | Eh |
| One Electron Energy | -10289.13072960 | Eh |
| Two Electron Energy | 4606.40377224 | Eh |
| Potential Energy | -3373.44112950 | Eh |
| Kinetic Energy | 1644.18813542 | Eh |
| Virial Ratio | 2.05173669 | |
| MP2 Energy | -1731.96929465 | Eh |
| Dispersion correction | -0.062555322 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.81449 | -55.72739 | 2.08710 |
| y | -43.08710 | 42.91019 | -0.17691 |
| z | 5.22227 | -4.39809 | 0.82418 |
| μ [Debye] | 5.72133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.25299408 | Eh |
| CPCM Dielectric | -0.01559594 | Eh |
| Nuclear Repulsion | 3953.47396328 | Eh |
| MP2 Energy | -1731.96929465 | Eh |
| Dispersion correction | -0.062555322 | Eh |
Report data
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