GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-08-c3-boh3 3k-tbujohnphos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1051 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.981820 |
| Pd1 | O9 | 2.194432 |
| Pd1 | O7 | 2.188882 |
| Pd1 | P31 | 2.291773 |
| O2 | H3 | 0.974443 |
| O2 | B4 | 1.504683 |
| B4 | O7 | 1.536344 |
| B4 | O6 | 1.468086 |
| B4 | O5 | 1.435808 |
| O5 | H29 | 0.971127 |
| O6 | H30 | 0.971744 |
| O7 | H8 | 0.979863 |
| O9 | H10 | 0.990563 |
| O9 | H11 | 1.025044 |
| H12 | C14 | 1.100659 |
| H13 | C15 | 1.102088 |
| C14 | C17 | 1.431169 |
| C14 | C15 | 1.388170 |
| C15 | C18 | 1.425111 |
| H16 | C19 | 1.101651 |
| C17 | C20 | 1.390450 |
| C18 | C21 | 1.442330 |
| C18 | C19 | 1.425292 |
| C19 | C22 | 1.387535 |
| C20 | C21 | 1.428015 |
| C20 | H24 | 1.100661 |
| C21 | C25 | 1.426542 |
| C22 | H23 | 1.100614 |
| C22 | C26 | 1.421659 |
| C25 | C26 | 1.387290 |
| C25 | H27 | 1.101823 |
| C26 | H28 | 1.100876 |
| P31 | C32 | 1.867972 |
| P31 | C53 | 1.948479 |
| P31 | C66 | 1.933070 |
| C32 | C51 | 1.415748 |
| C32 | C33 | 1.428648 |
| C33 | C40 | 1.490586 |
| C33 | C34 | 1.418145 |
| C34 | C36 | 1.396775 |
| C34 | H35 | 1.100107 |
| C36 | C38 | 1.400738 |
| C36 | H37 | 1.100442 |
| C38 | H39 | 1.100244 |
| C38 | C51 | 1.398818 |
| C40 | C41 | 1.416801 |
| C40 | C49 | 1.412196 |
| C41 | H48 | 1.101400 |
| C41 | C42 | 1.402825 |
| C42 | H47 | 1.099486 |
| C42 | C43 | 1.403127 |
| C43 | C45 | 1.400967 |
| C43 | H44 | 1.099877 |
| C45 | H46 | 1.099866 |
| C45 | C49 | 1.405972 |
| C49 | H50 | 1.096116 |
| C51 | H52 | 1.095648 |
| C53 | C54 | 1.543201 |
| C53 | C58 | 1.540741 |
| C53 | C62 | 1.538698 |
| C54 | H57 | 1.107596 |
| C54 | H55 | 1.109389 |
| C54 | H56 | 1.111139 |
| C58 | H59 | 1.106608 |
| C58 | H60 | 1.106666 |
| C58 | H61 | 1.110789 |
| C62 | H63 | 1.106155 |
| C62 | H65 | 1.110642 |
| C62 | H64 | 1.106631 |
| C66 | C67 | 1.538735 |
| C66 | C75 | 1.538476 |
| C66 | C71 | 1.539329 |
| C67 | H68 | 1.104152 |
| C67 | H70 | 1.110399 |
| C67 | H69 | 1.106962 |
| C71 | H74 | 1.106007 |
| C71 | H72 | 1.103654 |
| C71 | H73 | 1.110686 |
| C75 | H76 | 1.103673 |
| C75 | H78 | 1.110391 |
| C75 | H77 | 1.108882 |
Solvation input
| CPCM Dielectric | -0.01825825Eh |
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 | -2032.33089385 | Eh |
| Nuclear Repulsion | 5324.62005122 | Eh |
| Electronic Energy | -7356.95094507 | Eh |
| One Electron Energy | -13438.89198452 | Eh |
| Two Electron Energy | 6081.94103945 | Eh |
| Potential Energy | -3978.50017784 | Eh |
| Kinetic Energy | 1946.16928399 | Eh |
| Virial Ratio | 2.04427241 | |
| MP2 Energy | -2035.5517566 | Eh |
| Dispersion correction | -0.078927858 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.88009 | 9.48783 | -1.39226 |
| y | 71.52588 | -69.36595 | 2.15993 |
| z | 16.71280 | -15.98745 | 0.72536 |
| μ [Debye] | 6.78704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.33089385 | Eh |
| CPCM Dielectric | -0.01825825 | Eh |
| Nuclear Repulsion | 5324.62005122 | Eh |
| MP2 Energy | -2035.5517566 | Eh |
| Dispersion correction | -0.078927858 | Eh |
Report data
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