GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn17-ts-t2-t3/3t-tbujohnphos-6cn17-ts-t2-t3-orcasp 3t_tbujohnphos_6cn17_ts_t2_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5346 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.022352 |
| Pd1 | C12 | 2.001745 |
| Pd1 | P30 | 2.453855 |
| O2 | H3 | 0.977621 |
| O4 | H5 | 0.981871 |
| O4 | H6 | 0.982779 |
| O7 | H8 | 0.973576 |
| O7 | B9 | 1.397397 |
| B9 | O10 | 1.375867 |
| B9 | O11 | 1.358901 |
| O10 | H28 | 0.973521 |
| O11 | H29 | 0.993853 |
| C12 | C14 | 1.432927 |
| C12 | C13 | 1.395538 |
| C13 | H24 | 1.103187 |
| C13 | C17 | 1.428491 |
| C14 | H22 | 1.102303 |
| C14 | C15 | 1.386003 |
| C15 | H23 | 1.101884 |
| C15 | C16 | 1.427883 |
| C16 | C17 | 1.441820 |
| C16 | C21 | 1.419210 |
| C17 | C18 | 1.426525 |
| C18 | H26 | 1.101430 |
| C18 | C19 | 1.383062 |
| C19 | C20 | 1.432092 |
| C19 | H27 | 1.099176 |
| C20 | C78 | 1.433333 |
| C20 | C21 | 1.399058 |
| C21 | H25 | 1.100135 |
| P30 | C52 | 1.929820 |
| P30 | C65 | 1.934717 |
| P30 | C31 | 1.861439 |
| C31 | C32 | 1.423658 |
| C31 | C50 | 1.414422 |
| C32 | C33 | 1.494606 |
| C32 | C44 | 1.416206 |
| C33 | C34 | 1.412267 |
| C33 | C42 | 1.412436 |
| C34 | C36 | 1.406373 |
| C34 | H35 | 1.100846 |
| C36 | H37 | 1.100622 |
| C36 | C38 | 1.407474 |
| C38 | H39 | 1.100993 |
| C38 | C40 | 1.404245 |
| C40 | H41 | 1.100320 |
| C40 | C42 | 1.404691 |
| C42 | H43 | 1.101023 |
| C44 | C46 | 1.398131 |
| C44 | H45 | 1.100528 |
| C46 | H47 | 1.100440 |
| C46 | C48 | 1.401002 |
| C48 | C50 | 1.399355 |
| C48 | H49 | 1.100362 |
| C50 | H51 | 1.095598 |
| C52 | C53 | 1.537862 |
| C52 | C57 | 1.535756 |
| C52 | C61 | 1.539021 |
| C53 | H55 | 1.110566 |
| C53 | H54 | 1.106474 |
| C53 | H56 | 1.104443 |
| C57 | H60 | 1.106560 |
| C57 | H59 | 1.111271 |
| C57 | H58 | 1.105018 |
| C61 | H62 | 1.110780 |
| C61 | H64 | 1.107679 |
| C61 | H63 | 1.103924 |
| C65 | C66 | 1.542077 |
| C65 | C70 | 1.538939 |
| C65 | C74 | 1.546279 |
| C66 | H69 | 1.108948 |
| C66 | H68 | 1.111365 |
| C66 | H67 | 1.106446 |
| C70 | H71 | 1.111043 |
| C70 | H73 | 1.106283 |
| C70 | H72 | 1.106353 |
| C74 | H77 | 1.110977 |
| C74 | H75 | 1.108345 |
| C74 | H76 | 1.107588 |
| C78 | N79 | 1.174768 |
Solvation input
| CPCM Dielectric | -0.02126747Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2124.29913757 | Eh |
| Nuclear Repulsion | 5435.83716677 | Eh |
| Electronic Energy | -7560.13630434 | Eh |
| One Electron Energy | -13781.93527941 | Eh |
| Two Electron Energy | 6221.79897507 | Eh |
| Potential Energy | -4162.14614969 | Eh |
| Kinetic Energy | 2037.84701212 | Eh |
| Virial Ratio | 2.04242327 | |
| MP2 Energy | -2127.65350494 | Eh |
| Dispersion correction | -0.077128161 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.27828 | -35.12267 | 4.15561 |
| y | 6.93090 | -7.44456 | -0.51366 |
| z | 27.50965 | -26.02015 | 1.48950 |
| μ [Debye] | 11.29644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.29913757 | Eh |
| CPCM Dielectric | -0.02126747 | Eh |
| Nuclear Repulsion | 5435.83716677 | Eh |
| MP2 Energy | -2127.65350494 | Eh |
| Dispersion correction | -0.077128161 | Eh |
Report data
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