GENERAL INFO
| Title: | /3u-tbumephos/3u-tbumephos-06-c2-h2o/3u-tbumephos-06-c2-h2o-orcasp 3u-tbumephos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3752 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.173933 |
| Pd1 | C12 | 1.980332 |
| Pd1 | O7 | 2.217249 |
| Pd1 | P31 | 2.275402 |
| O2 | H3 | 0.977297 |
| O2 | B4 | 1.530965 |
| B4 | O5 | 1.449261 |
| B4 | O6 | 1.444792 |
| B4 | O7 | 1.525454 |
| O5 | H29 | 0.973036 |
| O6 | H30 | 0.972160 |
| O7 | H8 | 0.974190 |
| O9 | H10 | 0.976504 |
| O9 | H11 | 0.992672 |
| C12 | C14 | 1.426968 |
| C12 | C13 | 1.393477 |
| C13 | C17 | 1.428726 |
| C13 | H24 | 1.100109 |
| C14 | C15 | 1.388919 |
| C14 | H22 | 1.097996 |
| C15 | H23 | 1.102348 |
| C15 | C16 | 1.424518 |
| C16 | C17 | 1.442255 |
| C16 | C21 | 1.425489 |
| C17 | C18 | 1.426798 |
| C18 | H27 | 1.101322 |
| C18 | C19 | 1.387141 |
| C19 | C20 | 1.421955 |
| C19 | H28 | 1.100850 |
| C20 | H25 | 1.100680 |
| C20 | C21 | 1.387385 |
| C21 | H26 | 1.101692 |
| P31 | C45 | 1.943422 |
| P31 | C58 | 1.871534 |
| P31 | C32 | 1.932750 |
| C32 | C41 | 1.538842 |
| C32 | C33 | 1.536638 |
| C32 | C37 | 1.539535 |
| C33 | H36 | 1.104709 |
| C33 | H35 | 1.110490 |
| C33 | H34 | 1.107779 |
| C37 | H39 | 1.110709 |
| C37 | H40 | 1.103873 |
| C37 | H38 | 1.106277 |
| C41 | H44 | 1.104906 |
| C41 | H43 | 1.110418 |
| C41 | H42 | 1.106431 |
| C45 | C54 | 1.539351 |
| C45 | C46 | 1.539800 |
| C45 | C50 | 1.543767 |
| C46 | H49 | 1.110708 |
| C46 | H47 | 1.107404 |
| C46 | H48 | 1.106977 |
| C50 | H51 | 1.110428 |
| C50 | H52 | 1.110904 |
| C50 | H53 | 1.106868 |
| C54 | H56 | 1.110578 |
| C54 | H57 | 1.106382 |
| C54 | H55 | 1.105751 |
| C58 | C67 | 1.426686 |
| C58 | C59 | 1.416644 |
| C59 | C60 | 1.398538 |
| C59 | H66 | 1.095343 |
| C60 | H61 | 1.100283 |
| C60 | C62 | 1.400993 |
| C62 | C64 | 1.397316 |
| C62 | H63 | 1.100453 |
| C64 | C67 | 1.416554 |
| C64 | H65 | 1.100585 |
| C67 | C68 | 1.500464 |
| C68 | C69 | 1.421728 |
| C68 | C80 | 1.410361 |
| C69 | C70 | 1.511728 |
| C69 | C74 | 1.410135 |
| C70 | H72 | 1.111080 |
| C70 | H73 | 1.108496 |
| C70 | H71 | 1.108983 |
| C74 | H75 | 1.099297 |
| C74 | C76 | 1.400613 |
| C76 | H79 | 1.100693 |
| C76 | C77 | 1.402925 |
| C77 | C80 | 1.400361 |
| C77 | H78 | 1.100500 |
| C80 | H81 | 1.096503 |
Solvation input
| CPCM Dielectric | -0.01788200Eh |
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 | -2071.51125815 | Eh |
| Nuclear Repulsion | 5568.66689409 | Eh |
| Electronic Energy | -7640.17815224 | Eh |
| One Electron Energy | -13978.39298526 | Eh |
| Two Electron Energy | 6338.21483302 | Eh |
| Potential Energy | -4056.70156402 | Eh |
| Kinetic Energy | 1985.19030587 | Eh |
| Virial Ratio | 2.04348246 | |
| MP2 Energy | -2074.81319419 | Eh |
| Dispersion correction | -0.081464381 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.34363 | -11.58431 | 2.75932 |
| y | -65.31073 | 63.36878 | -1.94195 |
| z | -23.39540 | 22.05727 | -1.33813 |
| μ [Debye] | 9.22628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2071.51125815 | Eh |
| CPCM Dielectric | -0.017882 | Eh |
| Nuclear Repulsion | 5568.66689409 | Eh |
| MP2 Energy | -2074.81319419 | Eh |
| Dispersion correction | -0.081464381 | Eh |
Report data
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