GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-06-c2-h2o 3k-tbujohnphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1055 |
| 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 | C12 | 1.966215 |
| Pd1 | O2 | 2.169660 |
| Pd1 | P31 | 2.280113 |
| Pd1 | O7 | 2.250889 |
| O2 | B4 | 1.530464 |
| O2 | H3 | 0.976387 |
| B4 | O6 | 1.457090 |
| B4 | O5 | 1.436400 |
| B4 | O7 | 1.523727 |
| O5 | H29 | 0.971973 |
| O6 | H30 | 0.972860 |
| O7 | H8 | 0.975556 |
| O9 | H10 | 0.990740 |
| O9 | H11 | 0.977460 |
| C12 | C14 | 1.428350 |
| C12 | C13 | 1.390017 |
| C13 | H24 | 1.099788 |
| C13 | C17 | 1.428323 |
| C14 | H22 | 1.100653 |
| C14 | C15 | 1.389173 |
| C15 | H23 | 1.102004 |
| C15 | C16 | 1.425788 |
| C16 | C21 | 1.425478 |
| C16 | C17 | 1.442790 |
| C17 | C18 | 1.426587 |
| C18 | H27 | 1.101548 |
| C18 | C19 | 1.387313 |
| C19 | H28 | 1.100910 |
| C19 | C20 | 1.421828 |
| C20 | C21 | 1.387590 |
| C20 | H25 | 1.100615 |
| C21 | H26 | 1.101591 |
| P31 | C32 | 1.863803 |
| P31 | C53 | 1.939651 |
| P31 | C66 | 1.928013 |
| C32 | C51 | 1.414809 |
| C32 | C33 | 1.426593 |
| C33 | C34 | 1.415605 |
| C33 | C40 | 1.497977 |
| C34 | C36 | 1.398581 |
| C34 | H35 | 1.100370 |
| C36 | C38 | 1.400491 |
| C36 | H37 | 1.100472 |
| C38 | C51 | 1.399432 |
| C38 | H39 | 1.100297 |
| C40 | C49 | 1.411803 |
| C40 | C41 | 1.411239 |
| C41 | C42 | 1.404222 |
| C41 | H48 | 1.100464 |
| C42 | H43 | 1.100818 |
| C42 | C44 | 1.404471 |
| C44 | H45 | 1.100698 |
| C44 | C46 | 1.403612 |
| C46 | H47 | 1.101020 |
| C46 | C49 | 1.405461 |
| C49 | H50 | 1.099124 |
| C51 | H52 | 1.096024 |
| C53 | C54 | 1.542022 |
| C53 | C58 | 1.539340 |
| C53 | C62 | 1.544863 |
| C54 | H56 | 1.105910 |
| C54 | H57 | 1.110165 |
| C54 | H55 | 1.104920 |
| C58 | H60 | 1.110684 |
| C58 | H61 | 1.106050 |
| C58 | H59 | 1.106396 |
| C62 | H63 | 1.111043 |
| C62 | H65 | 1.107342 |
| C62 | H64 | 1.110667 |
| C66 | C75 | 1.539484 |
| C66 | C67 | 1.537609 |
| C66 | C71 | 1.537552 |
| C67 | H68 | 1.103731 |
| C67 | H69 | 1.110522 |
| C67 | H70 | 1.106380 |
| C71 | H72 | 1.105193 |
| C71 | H73 | 1.110478 |
| C71 | H74 | 1.107034 |
| C75 | H76 | 1.110637 |
| C75 | H77 | 1.106525 |
| C75 | H78 | 1.103357 |
Solvation input
| CPCM Dielectric | -0.01721718Eh |
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 | -2032.33689576 | Eh |
| Nuclear Repulsion | 5316.17720338 | Eh |
| Electronic Energy | -7348.51409913 | Eh |
| One Electron Energy | -13421.48199849 | Eh |
| Two Electron Energy | 6072.96789936 | Eh |
| Potential Energy | -3978.52842560 | Eh |
| Kinetic Energy | 1946.19152984 | Eh |
| Virial Ratio | 2.04426356 | |
| MP2 Energy | -2035.55601688 | Eh |
| Dispersion correction | -0.078490940 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.92706 | -4.10147 | 1.82559 |
| y | -82.73720 | 80.40570 | -2.33150 |
| z | -1.92605 | 2.19420 | 0.26814 |
| μ [Debye] | 7.55755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.33689576 | Eh |
| CPCM Dielectric | -0.01721718 | Eh |
| Nuclear Repulsion | 5316.17720338 | Eh |
| MP2 Energy | -2035.55601688 | Eh |
| Dispersion correction | -0.078490940 | Eh |
Report data
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