GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-22-c5 3k-tbujohnphos-22-c5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1027 |
| 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 | O27 | 2.271937 |
| Pd1 | C10 | 1.992170 |
| Pd1 | O2 | 2.092751 |
| Pd1 | P31 | 2.295305 |
| O2 | B4 | 1.347430 |
| H3 | O27 | 0.976718 |
| B4 | O6 | 1.433519 |
| B4 | O5 | 1.374405 |
| O5 | H29 | 1.004267 |
| O6 | H30 | 0.973583 |
| O7 | H8 | 1.002722 |
| O7 | H9 | 0.976878 |
| C10 | C11 | 1.394438 |
| C10 | C12 | 1.423540 |
| C11 | H22 | 1.100744 |
| C11 | C15 | 1.426535 |
| C12 | C13 | 1.389173 |
| C12 | H20 | 1.094386 |
| C13 | C14 | 1.423047 |
| C13 | H21 | 1.102229 |
| C14 | C15 | 1.442062 |
| C14 | C19 | 1.425498 |
| C15 | C16 | 1.426670 |
| C16 | H25 | 1.101332 |
| C16 | C17 | 1.386676 |
| C17 | H26 | 1.100831 |
| C17 | C18 | 1.422201 |
| C18 | C19 | 1.386924 |
| C18 | H23 | 1.100696 |
| C19 | H24 | 1.101663 |
| O27 | H28 | 1.019866 |
| P31 | C66 | 1.950498 |
| P31 | C32 | 1.866243 |
| P31 | C53 | 1.958339 |
| C32 | C41 | 1.434228 |
| C32 | C33 | 1.415287 |
| C33 | H34 | 1.095904 |
| C33 | C35 | 1.398681 |
| C35 | H36 | 1.100192 |
| C35 | C37 | 1.400333 |
| C37 | H40 | 1.100426 |
| C37 | C38 | 1.396951 |
| C38 | C41 | 1.419198 |
| C38 | H39 | 1.099914 |
| C41 | C42 | 1.496041 |
| C42 | C43 | 1.410885 |
| C42 | C51 | 1.415763 |
| C43 | C45 | 1.403744 |
| C43 | H44 | 1.093013 |
| C45 | C47 | 1.400037 |
| C45 | H46 | 1.098586 |
| C47 | H50 | 1.098935 |
| C47 | C48 | 1.404465 |
| C48 | H49 | 1.100979 |
| C48 | C51 | 1.401624 |
| C51 | H52 | 1.100495 |
| C53 | C54 | 1.539354 |
| C53 | C62 | 1.544274 |
| C53 | C58 | 1.541342 |
| C54 | H57 | 1.102016 |
| C54 | H56 | 1.110510 |
| C54 | H55 | 1.106597 |
| C58 | H59 | 1.106577 |
| C58 | H61 | 1.104911 |
| C58 | H60 | 1.110351 |
| C62 | H65 | 1.110635 |
| C62 | H64 | 1.106927 |
| C62 | H63 | 1.104984 |
| C66 | C75 | 1.540083 |
| C66 | C67 | 1.538433 |
| C66 | C71 | 1.539044 |
| C67 | H70 | 1.107921 |
| C67 | H68 | 1.103888 |
| C67 | H69 | 1.110738 |
| C71 | H73 | 1.110577 |
| C71 | H72 | 1.104652 |
| C71 | H74 | 1.105734 |
| C75 | H76 | 1.110890 |
| C75 | H77 | 1.106297 |
| C75 | H78 | 1.101769 |
Solvation input
| CPCM Dielectric | -0.01948944Eh |
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 | -2032.32002591 | Eh |
| Nuclear Repulsion | 5333.23614154 | Eh |
| Electronic Energy | -7365.55616745 | Eh |
| One Electron Energy | -13456.00770562 | Eh |
| Two Electron Energy | 6090.45153817 | Eh |
| Potential Energy | -3978.50896026 | Eh |
| Kinetic Energy | 1946.18893435 | Eh |
| Virial Ratio | 2.04425628 | |
| MP2 Energy | -2035.54427037 | Eh |
| Dispersion correction | -0.079450458 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.75477 | 36.73917 | -3.01559 |
| y | -4.20389 | 6.72682 | 2.52294 |
| z | -79.15849 | 78.40740 | -0.75109 |
| μ [Debye] | 10.17455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.32002591 | Eh |
| CPCM Dielectric | -0.01948944 | Eh |
| Nuclear Repulsion | 5333.23614154 | Eh |
| MP2 Energy | -2035.54427037 | Eh |
| Dispersion correction | -0.079450458 | Eh |
Report data
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