GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-23-ts-c5-c6 3d-cyjohnphos-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1331 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.169398 |
| Pd1 | O2 | 2.113221 |
| Pd1 | O27 | 2.018915 |
| Pd1 | P31 | 2.262300 |
| O2 | H3 | 0.987891 |
| O2 | B4 | 1.529566 |
| B4 | O6 | 1.444562 |
| B4 | O5 | 1.425678 |
| B4 | O7 | 1.550620 |
| O5 | H29 | 0.971529 |
| O6 | H30 | 0.972625 |
| O7 | H9 | 0.976326 |
| H8 | C10 | 1.330265 |
| C10 | C11 | 1.403820 |
| C10 | C12 | 1.435215 |
| C11 | H22 | 1.102896 |
| C11 | C15 | 1.422597 |
| C12 | H20 | 1.100884 |
| C12 | C13 | 1.384021 |
| C13 | C14 | 1.428131 |
| C13 | H21 | 1.101881 |
| C14 | C15 | 1.444821 |
| C14 | C19 | 1.424569 |
| C15 | C16 | 1.427241 |
| C16 | H25 | 1.101200 |
| C16 | C17 | 1.386610 |
| C17 | C18 | 1.421999 |
| C17 | H26 | 1.100422 |
| C18 | H23 | 1.100652 |
| C18 | C19 | 1.388409 |
| C19 | H24 | 1.101422 |
| O27 | H28 | 0.979705 |
| P31 | C32 | 1.857179 |
| P31 | C70 | 1.872864 |
| P31 | C53 | 1.870418 |
| C32 | C33 | 1.411666 |
| C32 | C41 | 1.425568 |
| C33 | C35 | 1.401370 |
| C33 | H34 | 1.096969 |
| C35 | H36 | 1.100436 |
| C35 | C37 | 1.401197 |
| C37 | H40 | 1.100419 |
| C37 | C38 | 1.400761 |
| C38 | C41 | 1.411335 |
| C38 | H39 | 1.100608 |
| C41 | C42 | 1.492440 |
| C42 | C43 | 1.412143 |
| C42 | C51 | 1.410136 |
| C43 | C45 | 1.402621 |
| C43 | H44 | 1.100796 |
| C45 | C47 | 1.405517 |
| C45 | H46 | 1.100753 |
| C47 | H50 | 1.100749 |
| C47 | C48 | 1.403800 |
| C48 | H49 | 1.100550 |
| C48 | C51 | 1.404506 |
| C51 | H52 | 1.100581 |
| C53 | H66 | 1.114478 |
| C53 | C54 | 1.540730 |
| C53 | C67 | 1.543971 |
| C54 | C55 | 1.536405 |
| C54 | H64 | 1.108227 |
| C54 | H65 | 1.110865 |
| C55 | H57 | 1.113783 |
| C55 | H56 | 1.110323 |
| C55 | C58 | 1.533650 |
| C58 | H59 | 1.110171 |
| C58 | H60 | 1.113478 |
| C58 | C61 | 1.533714 |
| C61 | C67 | 1.534783 |
| C61 | H63 | 1.110144 |
| C61 | H62 | 1.111949 |
| C67 | H68 | 1.109671 |
| C67 | H69 | 1.108284 |
| C70 | C84 | 1.538561 |
| C70 | C71 | 1.540144 |
| C70 | H83 | 1.111233 |
| C71 | C72 | 1.535032 |
| C71 | H82 | 1.111791 |
| C71 | H81 | 1.107635 |
| C72 | H74 | 1.112962 |
| C72 | H73 | 1.110153 |
| C72 | C75 | 1.533426 |
| C75 | C78 | 1.533906 |
| C75 | H76 | 1.110437 |
| C75 | H77 | 1.113873 |
| C78 | C84 | 1.536592 |
| C78 | H80 | 1.110568 |
| C78 | H79 | 1.112992 |
| C84 | H86 | 1.108010 |
| C84 | H85 | 1.110116 |
Solvation input
| CPCM Dielectric | -0.01827507Eh |
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 | -2186.65597379 | Eh |
| Nuclear Repulsion | 6141.69846312 | Eh |
| Electronic Energy | -8328.35443691 | Eh |
| One Electron Energy | -15276.94554319 | Eh |
| Two Electron Energy | 6948.59110628 | Eh |
| Potential Energy | -4286.42341565 | Eh |
| Kinetic Energy | 2099.76744186 | Eh |
| Virial Ratio | 2.04138007 | |
| MP2 Energy | -2190.16687959 | Eh |
| Dispersion correction | -0.084770500 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.37177 | -7.75419 | 0.61758 |
| y | 125.27366 | -121.53114 | 3.74253 |
| z | -24.77998 | 23.28628 | -1.49369 |
| μ [Debye] | 10.36200 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.65597379 | Eh |
| CPCM Dielectric | -0.01827507 | Eh |
| Nuclear Repulsion | 6141.69846312 | Eh |
| MP2 Energy | -2190.16687959 | Eh |
| Dispersion correction | -0.084770500 | Eh |
Report data
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