GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome06-c2-h2o/3t-tbujohnphos-6ome06-c2-h2o-orcasp 3t_tbujohnphos_6ome06_c2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5294 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 1.967528 |
| Pd1 | O2 | 2.170097 |
| Pd1 | O7 | 2.252743 |
| Pd1 | P30 | 2.278438 |
| O2 | H3 | 0.976286 |
| O2 | B4 | 1.529634 |
| B4 | O6 | 1.457434 |
| B4 | O7 | 1.523360 |
| B4 | O5 | 1.436890 |
| O5 | H28 | 0.971977 |
| O6 | H29 | 0.972855 |
| O7 | H8 | 0.975518 |
| O9 | H10 | 0.990766 |
| O9 | H11 | 0.977458 |
| C12 | C14 | 1.429226 |
| C12 | C13 | 1.388934 |
| C13 | C17 | 1.428751 |
| C13 | H24 | 1.099844 |
| C14 | H22 | 1.100763 |
| C14 | C15 | 1.388491 |
| C15 | H23 | 1.101721 |
| C15 | C16 | 1.428315 |
| C16 | C17 | 1.443766 |
| C16 | C21 | 1.418656 |
| C17 | C18 | 1.422559 |
| C18 | C19 | 1.388691 |
| C18 | H26 | 1.101492 |
| C19 | H27 | 1.098297 |
| C19 | C20 | 1.426714 |
| C20 | C21 | 1.395384 |
| C20 | O78 | 1.365486 |
| C21 | H25 | 1.100089 |
| P30 | C52 | 1.939732 |
| P30 | C31 | 1.864181 |
| P30 | C65 | 1.928425 |
| C31 | C32 | 1.426652 |
| C31 | C50 | 1.414761 |
| C32 | C33 | 1.415612 |
| C32 | C39 | 1.497970 |
| C33 | C35 | 1.398584 |
| C33 | H34 | 1.100392 |
| C35 | C37 | 1.400467 |
| C35 | H36 | 1.100473 |
| C37 | H38 | 1.100309 |
| C37 | C50 | 1.399467 |
| C39 | C40 | 1.411194 |
| C39 | C48 | 1.411797 |
| C40 | H47 | 1.100479 |
| C40 | C41 | 1.404213 |
| C41 | H42 | 1.100859 |
| C41 | C43 | 1.404468 |
| C43 | C45 | 1.403586 |
| C43 | H44 | 1.100745 |
| C45 | H46 | 1.101014 |
| C45 | C48 | 1.405442 |
| C48 | H49 | 1.099135 |
| C50 | H51 | 1.095999 |
| C52 | C57 | 1.539336 |
| C52 | C53 | 1.541934 |
| C52 | C61 | 1.544897 |
| C53 | H54 | 1.104904 |
| C53 | H56 | 1.110163 |
| C53 | H55 | 1.105931 |
| C57 | H59 | 1.110687 |
| C57 | H58 | 1.106401 |
| C57 | H60 | 1.106061 |
| C61 | H62 | 1.111064 |
| C61 | H64 | 1.107295 |
| C61 | H63 | 1.110717 |
| C65 | C74 | 1.539494 |
| C65 | C66 | 1.537587 |
| C65 | C70 | 1.537528 |
| C66 | H67 | 1.103796 |
| C66 | H68 | 1.110567 |
| C66 | H69 | 1.106362 |
| C70 | H71 | 1.105219 |
| C70 | H72 | 1.110501 |
| C70 | H73 | 1.107029 |
| C74 | H77 | 1.103345 |
| C74 | H75 | 1.110654 |
| C74 | H76 | 1.106535 |
| O78 | C79 | 1.412454 |
| C79 | H81 | 1.113952 |
| C79 | H80 | 1.113874 |
| C79 | H82 | 1.106183 |
Solvation input
| CPCM Dielectric | -0.01858438Eh |
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 | -2146.56393418 | Eh |
| Nuclear Repulsion | 5684.52560897 | Eh |
| Electronic Energy | -7831.08954315 | Eh |
| One Electron Energy | -14313.29973094 | Eh |
| Two Electron Energy | 6482.21018779 | Eh |
| Potential Energy | -4206.59446096 | Eh |
| Kinetic Energy | 2060.03052677 | Eh |
| Virial Ratio | 2.04200589 | |
| MP2 Energy | -2149.96675213 | Eh |
| Dispersion correction | -0.080618988 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.44166 | 22.99233 | 1.55066 |
| y | -92.47420 | 89.85717 | -2.61703 |
| z | 0.44422 | 0.41117 | 0.85538 |
| μ [Debye] | 8.03187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2146.56393418 | Eh |
| CPCM Dielectric | -0.01858438 | Eh |
| Nuclear Repulsion | 5684.52560897 | Eh |
| MP2 Energy | -2149.96675213 | Eh |
| Dispersion correction | -0.080618988 | Eh |
Report data
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