GENERAL INFO
| Title: | /3n-tbuxphos/3n-tbuxphos-60-t3ob 3n-tbuxphos-60-t3ob-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/857 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H48BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P10 | 2.241329 |
| Pd1 | O2 | 1.992488 |
| Pd1 | O4 | 2.093265 |
| Pd1 | O6 | 2.269843 |
| O2 | H3 | 0.978388 |
| O4 | B5 | 1.341163 |
| B5 | O6 | 1.432985 |
| B5 | O8 | 1.380858 |
| O6 | H7 | 0.976505 |
| O8 | H9 | 0.974240 |
| P10 | C11 | 1.938183 |
| P10 | C68 | 1.932687 |
| P10 | C24 | 1.862280 |
| C11 | C12 | 1.537172 |
| C11 | C20 | 1.543365 |
| C11 | C16 | 1.539024 |
| C12 | H14 | 1.106467 |
| C12 | H15 | 1.106602 |
| C12 | H13 | 1.110794 |
| C16 | H19 | 1.110808 |
| C16 | H17 | 1.107217 |
| C16 | H18 | 1.104901 |
| C20 | H23 | 1.105833 |
| C20 | H21 | 1.111171 |
| C20 | H22 | 1.106980 |
| C24 | C67 | 1.416457 |
| C24 | C25 | 1.427328 |
| C25 | C64 | 1.416502 |
| C25 | C26 | 1.505979 |
| C26 | C27 | 1.424241 |
| C26 | C53 | 1.423970 |
| C27 | C28 | 1.528919 |
| C27 | C38 | 1.406707 |
| C28 | C29 | 1.536647 |
| C28 | C33 | 1.541193 |
| C28 | H37 | 1.108757 |
| C29 | H32 | 1.106943 |
| C29 | H31 | 1.109049 |
| C29 | H30 | 1.110870 |
| C33 | H36 | 1.109939 |
| C33 | H35 | 1.109750 |
| C33 | H34 | 1.106774 |
| C38 | H39 | 1.101008 |
| C38 | C40 | 1.404129 |
| C40 | C41 | 1.524056 |
| C40 | C51 | 1.405356 |
| C41 | C46 | 1.535993 |
| C41 | H50 | 1.112131 |
| C41 | C42 | 1.540037 |
| C42 | H45 | 1.108683 |
| C42 | H44 | 1.109689 |
| C42 | H43 | 1.112736 |
| C46 | H47 | 1.109116 |
| C46 | H49 | 1.109583 |
| C46 | H48 | 1.108312 |
| C51 | H52 | 1.099272 |
| C51 | C53 | 1.406071 |
| C53 | C54 | 1.524810 |
| C54 | C56 | 1.542019 |
| C54 | C60 | 1.534156 |
| C54 | H55 | 1.107507 |
| C56 | H57 | 1.110006 |
| C56 | H59 | 1.107048 |
| C56 | H58 | 1.109760 |
| C60 | H63 | 1.109372 |
| C60 | H62 | 1.110381 |
| C60 | H61 | 1.107647 |
| C64 | C65 | 1.398166 |
| C64 | H84 | 1.099700 |
| C65 | H81 | 1.100484 |
| C65 | C66 | 1.400328 |
| C66 | C67 | 1.398933 |
| C66 | H82 | 1.100302 |
| C67 | H83 | 1.095637 |
| C68 | C73 | 1.539821 |
| C68 | C77 | 1.538979 |
| C68 | C69 | 1.540009 |
| C69 | H72 | 1.105598 |
| C69 | H71 | 1.103166 |
| C69 | H70 | 1.110843 |
| C73 | H76 | 1.107783 |
| C73 | H75 | 1.110312 |
| C73 | H74 | 1.106576 |
| C77 | H78 | 1.109235 |
| C77 | H79 | 1.111270 |
| C77 | H80 | 1.108449 |
Solvation input
| CPCM Dielectric | -0.01313630Eh |
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 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1923.96808797 | Eh |
| Nuclear Repulsion | 5252.35845059 | Eh |
| Electronic Energy | -7176.32653857 | Eh |
| One Electron Energy | -13145.57835215 | Eh |
| Two Electron Energy | 5969.25181358 | Eh |
| Potential Energy | -3762.02587680 | Eh |
| Kinetic Energy | 1838.05778883 | Eh |
| Virial Ratio | 2.04673972 | |
| MP2 Energy | -1927.0791481 | Eh |
| Dispersion correction | -0.079585960 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.51529 | 8.08023 | 1.56494 |
| y | 119.65193 | -118.26921 | 1.38272 |
| z | -8.42259 | 8.82824 | 0.40566 |
| μ [Debye] | 5.40724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1923.96808797 | Eh |
| CPCM Dielectric | -0.0131363 | Eh |
| Nuclear Repulsion | 5252.35845059 | Eh |
| MP2 Energy | -1927.0791481 | Eh |
| Dispersion correction | -0.079585960 | Eh |
Report data
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