GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-25-ts-t5-t6/3g-ptbu2cy-25-ts-t5-t6-orcasp 3g-ptbu2cy-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4670 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.993655 |
| Pd1 | C10 | 2.185990 |
| Pd1 | O2 | 2.141454 |
| Pd1 | P31 | 2.339196 |
| O2 | B4 | 1.534715 |
| O2 | H3 | 0.976506 |
| B4 | O6 | 1.434926 |
| B4 | O5 | 1.430894 |
| B4 | O7 | 1.546345 |
| O5 | H30 | 0.971655 |
| O6 | H29 | 0.971734 |
| O7 | H9 | 0.978592 |
| O7 | H8 | 1.230255 |
| H8 | C10 | 1.435526 |
| C10 | C11 | 1.400365 |
| C10 | C12 | 1.437898 |
| C11 | C15 | 1.425560 |
| C11 | H22 | 1.103103 |
| C12 | H20 | 1.101798 |
| C12 | C13 | 1.385367 |
| C13 | C14 | 1.428091 |
| C13 | H21 | 1.102084 |
| C14 | C15 | 1.443300 |
| C14 | C19 | 1.424394 |
| C15 | C16 | 1.426312 |
| C16 | C17 | 1.387077 |
| C16 | H25 | 1.101487 |
| C17 | H26 | 1.100629 |
| C17 | C18 | 1.421439 |
| C18 | H23 | 1.100719 |
| C18 | C19 | 1.388187 |
| C19 | H24 | 1.101439 |
| O27 | H28 | 0.978331 |
| P31 | C32 | 1.920064 |
| P31 | C58 | 1.869669 |
| P31 | C45 | 1.915935 |
| C32 | C37 | 1.537937 |
| C32 | C33 | 1.543798 |
| C32 | C41 | 1.543990 |
| C33 | H35 | 1.110827 |
| C33 | H36 | 1.109735 |
| C33 | H34 | 1.105631 |
| C37 | H40 | 1.106780 |
| C37 | H39 | 1.111236 |
| C37 | H38 | 1.106232 |
| C41 | H42 | 1.110333 |
| C41 | H43 | 1.110124 |
| C41 | H44 | 1.106793 |
| C45 | C50 | 1.538756 |
| C45 | C54 | 1.539660 |
| C45 | C46 | 1.543268 |
| C46 | H49 | 1.106532 |
| C46 | H47 | 1.111758 |
| C46 | H48 | 1.104704 |
| C50 | H53 | 1.106545 |
| C50 | H52 | 1.111296 |
| C50 | H51 | 1.105937 |
| C54 | H56 | 1.106179 |
| C54 | H55 | 1.111297 |
| C54 | H57 | 1.106535 |
| C58 | C59 | 1.539321 |
| C58 | H74 | 1.114364 |
| C58 | C71 | 1.541953 |
| C59 | C62 | 1.538126 |
| C59 | H60 | 1.107137 |
| C59 | H61 | 1.109880 |
| C62 | C64 | 1.533469 |
| C62 | H63 | 1.110619 |
| C62 | H70 | 1.113041 |
| C64 | H66 | 1.110394 |
| C64 | H65 | 1.113971 |
| C64 | C67 | 1.533495 |
| C67 | H69 | 1.112011 |
| C67 | C71 | 1.534600 |
| C67 | H68 | 1.110449 |
| C71 | H73 | 1.108829 |
| C71 | H72 | 1.112693 |
Solvation input
| CPCM Dielectric | -0.01425448Eh |
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 | -1805.50723250 | Eh |
| Nuclear Repulsion | 4188.35906700 | Eh |
| Electronic Energy | -5993.86629950 | Eh |
| One Electron Energy | -10864.20156173 | Eh |
| Two Electron Energy | 4870.33526223 | Eh |
| Potential Energy | -3525.71754403 | Eh |
| Kinetic Energy | 1720.21031153 | Eh |
| Virial Ratio | 2.04958517 | |
| MP2 Energy | -1808.3458522 | Eh |
| Dispersion correction | -0.063949196 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.79720 | -43.52465 | 1.27255 |
| y | 42.48908 | -41.23222 | 1.25686 |
| z | 5.06753 | -5.59248 | -0.52494 |
| μ [Debye] | 4.73800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.5072325 | Eh |
| CPCM Dielectric | -0.01425448 | Eh |
| Nuclear Repulsion | 4188.359067 | Eh |
| MP2 Energy | -1808.3458522 | Eh |
| Dispersion correction | -0.063949196 | Eh |
Report data
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