GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-05-c2/3f-pcy2tbu-05-c2-orcasp 3f-pcy2tbu-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4764 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.148113 |
| Pd1 | C9 | 1.974460 |
| Pd1 | P28 | 2.257140 |
| Pd1 | O7 | 2.193349 |
| O2 | B4 | 1.544669 |
| O2 | H3 | 0.976656 |
| B4 | O5 | 1.434354 |
| B4 | O7 | 1.547507 |
| B4 | O6 | 1.434627 |
| O5 | H27 | 0.971644 |
| O6 | H26 | 0.971768 |
| O7 | H8 | 0.976893 |
| C9 | C11 | 1.430744 |
| C9 | C10 | 1.393058 |
| C10 | C14 | 1.427655 |
| C10 | H21 | 1.101851 |
| C11 | C12 | 1.388512 |
| C11 | H19 | 1.100825 |
| C12 | H20 | 1.102091 |
| C12 | C13 | 1.425662 |
| C13 | C18 | 1.425601 |
| C13 | C14 | 1.443323 |
| C14 | C15 | 1.427127 |
| C15 | H24 | 1.101614 |
| C15 | C16 | 1.387256 |
| C16 | C17 | 1.421882 |
| C16 | H25 | 1.100828 |
| C17 | H22 | 1.100560 |
| C17 | C18 | 1.387436 |
| C18 | H23 | 1.101627 |
| P28 | C63 | 1.921850 |
| P28 | C29 | 1.881457 |
| P28 | C46 | 1.877344 |
| C29 | C30 | 1.539177 |
| C29 | C43 | 1.544557 |
| C29 | H42 | 1.111508 |
| C30 | H40 | 1.108524 |
| C30 | H41 | 1.111872 |
| C30 | C31 | 1.537266 |
| C31 | H32 | 1.110240 |
| C31 | C34 | 1.533186 |
| C31 | H33 | 1.113296 |
| C34 | C37 | 1.533692 |
| C34 | H35 | 1.110004 |
| C34 | H36 | 1.113554 |
| C37 | H39 | 1.109831 |
| C37 | C43 | 1.534403 |
| C37 | H38 | 1.113774 |
| C43 | H44 | 1.110030 |
| C43 | H45 | 1.111241 |
| C46 | C60 | 1.542267 |
| C46 | H59 | 1.114271 |
| C46 | C47 | 1.542550 |
| C47 | H49 | 1.108688 |
| C47 | H48 | 1.107114 |
| C47 | C50 | 1.535413 |
| C50 | C53 | 1.531450 |
| C50 | H51 | 1.110200 |
| C50 | H52 | 1.114022 |
| C53 | H54 | 1.112955 |
| C53 | H58 | 1.110040 |
| C53 | C55 | 1.531324 |
| C55 | H56 | 1.114139 |
| C55 | H57 | 1.109950 |
| C55 | C60 | 1.534709 |
| C60 | H62 | 1.107634 |
| C60 | H61 | 1.107104 |
| C63 | C68 | 1.543030 |
| C63 | C64 | 1.540569 |
| C63 | C72 | 1.538232 |
| C64 | H66 | 1.108544 |
| C64 | H67 | 1.109548 |
| C64 | H65 | 1.110377 |
| C68 | H69 | 1.110798 |
| C68 | H71 | 1.109297 |
| C68 | H70 | 1.106936 |
| C72 | H73 | 1.110752 |
| C72 | H74 | 1.106829 |
| C72 | H75 | 1.107443 |
Solvation input
| CPCM Dielectric | -0.01513379Eh |
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 | -1806.50698818 | Eh |
| Nuclear Repulsion | 4353.31382990 | Eh |
| Electronic Energy | -6159.82081808 | Eh |
| One Electron Energy | -11191.40274586 | Eh |
| Two Electron Energy | 5031.58192778 | Eh |
| Potential Energy | -3527.65211940 | Eh |
| Kinetic Energy | 1721.14513122 | Eh |
| Virial Ratio | 2.04959597 | |
| MP2 Energy | -1809.36598201 | Eh |
| Dispersion correction | -0.066842261 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.56544 | 27.91326 | 0.34782 |
| y | -126.51828 | 123.67745 | -2.84083 |
| z | -9.14366 | 8.52915 | -0.61451 |
| μ [Debye] | 7.44055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1806.50698818 | Eh |
| CPCM Dielectric | -0.01513379 | Eh |
| Nuclear Repulsion | 4353.3138299 | Eh |
| MP2 Energy | -1809.36598201 | Eh |
| Dispersion correction | -0.066842261 | Eh |
Report data
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