GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-01-rxt/3t-tbujohnphos-01-rxt-orcasp 3t-tbujohnphos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3858 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O8 | 2.109791 |
| Pd1 | P28 | 2.260917 |
| Pd1 | O4 | 2.143450 |
| Pd1 | O2 | 1.991132 |
| O2 | H3 | 0.979338 |
| O4 | B7 | 1.545342 |
| O4 | H6 | 0.979513 |
| O5 | B7 | 1.430911 |
| O5 | H26 | 0.970778 |
| B7 | O8 | 1.555721 |
| B7 | C9 | 1.609068 |
| O8 | H27 | 0.983688 |
| C9 | C11 | 1.431808 |
| C9 | C10 | 1.393233 |
| C10 | H21 | 1.102103 |
| C10 | C14 | 1.426305 |
| C11 | C12 | 1.386036 |
| C11 | H19 | 1.102265 |
| C12 | H20 | 1.102280 |
| C12 | C13 | 1.426529 |
| C13 | C14 | 1.443441 |
| C13 | C18 | 1.425817 |
| C14 | C15 | 1.426511 |
| C15 | H24 | 1.101665 |
| C15 | C16 | 1.387256 |
| C16 | C17 | 1.421787 |
| C16 | H25 | 1.100851 |
| C17 | H22 | 1.100867 |
| C17 | C18 | 1.387549 |
| C18 | H23 | 1.101822 |
| P28 | C29 | 1.863501 |
| P28 | C63 | 1.917922 |
| P28 | C50 | 1.935034 |
| C29 | C30 | 1.415384 |
| C29 | C38 | 1.428965 |
| C30 | C31 | 1.399172 |
| C30 | H37 | 1.096123 |
| C31 | H32 | 1.100246 |
| C31 | C33 | 1.400851 |
| C33 | C35 | 1.397495 |
| C33 | H34 | 1.100423 |
| C35 | H36 | 1.100250 |
| C35 | C38 | 1.416951 |
| C38 | C39 | 1.492394 |
| C39 | C48 | 1.412150 |
| C39 | C40 | 1.416824 |
| C40 | H41 | 1.101381 |
| C40 | C42 | 1.404105 |
| C42 | H43 | 1.099507 |
| C42 | C44 | 1.405332 |
| C44 | C46 | 1.402831 |
| C44 | H45 | 1.100621 |
| C46 | C48 | 1.405869 |
| C46 | H47 | 1.100096 |
| C48 | H49 | 1.095467 |
| C50 | C51 | 1.544699 |
| C50 | C55 | 1.538011 |
| C50 | C59 | 1.540292 |
| C51 | H54 | 1.106856 |
| C51 | H52 | 1.106060 |
| C51 | H53 | 1.110399 |
| C55 | H57 | 1.110596 |
| C55 | H56 | 1.106297 |
| C55 | H58 | 1.106578 |
| C59 | H61 | 1.107279 |
| C59 | H60 | 1.110451 |
| C59 | H62 | 1.107417 |
| C63 | C64 | 1.540609 |
| C63 | C72 | 1.540202 |
| C63 | C68 | 1.538002 |
| C64 | H67 | 1.106947 |
| C64 | H66 | 1.110720 |
| C64 | H65 | 1.109520 |
| C68 | H71 | 1.104790 |
| C68 | H69 | 1.106811 |
| C68 | H70 | 1.110856 |
| C72 | H73 | 1.110879 |
| C72 | H74 | 1.108568 |
| C72 | H75 | 1.107254 |
Solvation input
| CPCM Dielectric | -0.01658306Eh |
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 | -1956.04335911 | Eh |
| Nuclear Repulsion | 4983.47158885 | Eh |
| Electronic Energy | -6939.51494796 | Eh |
| One Electron Energy | -12651.91030622 | Eh |
| Two Electron Energy | 5712.39535826 | Eh |
| Potential Energy | -3826.04103441 | Eh |
| Kinetic Energy | 1869.99767530 | Eh |
| Virial Ratio | 2.04601379 | |
| MP2 Energy | -1959.132985 | Eh |
| Dispersion correction | -0.074808580 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.29445 | 10.38778 | 2.09333 |
| y | -56.94955 | 55.67344 | -1.27611 |
| z | 64.63865 | -63.63649 | 1.00216 |
| μ [Debye] | 6.73209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.04335911 | Eh |
| CPCM Dielectric | -0.01658306 | Eh |
| Nuclear Repulsion | 4983.47158885 | Eh |
| MP2 Energy | -1959.132985 | Eh |
| Dispersion correction | -0.074808580 | Eh |
Report data
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