GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-07-ts-c2-c3/3j-iprjohnphos-07-ts-c2-c3-orcasp 3j-iprjohnphos-07-ts-c2-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4490 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.971743 |
| Pd1 | O7 | 2.185113 |
| Pd1 | P31 | 2.237944 |
| O2 | H3 | 0.974672 |
| O2 | B4 | 1.480041 |
| B4 | O7 | 1.546421 |
| B4 | O6 | 1.474254 |
| B4 | O5 | 1.445140 |
| O5 | H29 | 0.972155 |
| O6 | H30 | 0.973666 |
| O7 | H8 | 0.974491 |
| O9 | H10 | 0.977256 |
| O9 | H11 | 1.020167 |
| H12 | C14 | 1.099475 |
| H13 | C15 | 1.102181 |
| C14 | C15 | 1.388631 |
| C14 | C17 | 1.428031 |
| C15 | C18 | 1.425670 |
| H16 | C19 | 1.101671 |
| C17 | C20 | 1.392119 |
| C18 | C19 | 1.425441 |
| C18 | C21 | 1.442935 |
| C19 | C22 | 1.387603 |
| C20 | H24 | 1.100452 |
| C20 | C21 | 1.428061 |
| C21 | C25 | 1.426685 |
| C22 | H23 | 1.100620 |
| C22 | C26 | 1.421807 |
| C25 | H27 | 1.101772 |
| C25 | C26 | 1.387249 |
| C26 | H28 | 1.100850 |
| P31 | C32 | 1.863325 |
| P31 | C53 | 1.891728 |
| P31 | C63 | 1.888206 |
| C32 | C51 | 1.416490 |
| C32 | C33 | 1.423832 |
| C33 | C40 | 1.494152 |
| C33 | C34 | 1.415929 |
| C34 | C36 | 1.398228 |
| C34 | H35 | 1.100436 |
| C36 | C38 | 1.401584 |
| C36 | H37 | 1.100419 |
| C38 | H39 | 1.100376 |
| C38 | C51 | 1.399417 |
| C40 | C49 | 1.410776 |
| C40 | C41 | 1.410310 |
| C41 | H48 | 1.100319 |
| C41 | C42 | 1.403509 |
| C42 | H47 | 1.099350 |
| C42 | C43 | 1.404121 |
| C43 | C45 | 1.404842 |
| C43 | H44 | 1.100379 |
| C45 | H46 | 1.100697 |
| C45 | C49 | 1.401648 |
| C49 | H50 | 1.096752 |
| C51 | H52 | 1.098108 |
| C53 | H54 | 1.110625 |
| C53 | C59 | 1.533191 |
| C53 | C55 | 1.532463 |
| C55 | H58 | 1.107919 |
| C55 | H56 | 1.107745 |
| C55 | H57 | 1.109784 |
| C59 | H61 | 1.109644 |
| C59 | H62 | 1.109970 |
| C59 | H60 | 1.108347 |
| C63 | H64 | 1.111100 |
| C63 | C65 | 1.530222 |
| C63 | C69 | 1.531546 |
| C65 | H67 | 1.109343 |
| C65 | H66 | 1.110042 |
| C65 | H68 | 1.105756 |
| C69 | H70 | 1.107298 |
| C69 | H72 | 1.108755 |
| C69 | H71 | 1.109978 |
Solvation input
| CPCM Dielectric | -0.01783352Eh |
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 | -1953.99885009 | Eh |
| Nuclear Repulsion | 4824.66002609 | Eh |
| Electronic Energy | -6778.65887618 | Eh |
| One Electron Energy | -12335.23255988 | Eh |
| Two Electron Energy | 5556.57368369 | Eh |
| Potential Energy | -3822.22833505 | Eh |
| Kinetic Energy | 1868.22948496 | Eh |
| Virial Ratio | 2.04590944 | |
| MP2 Energy | -1957.0492054 | Eh |
| Dispersion correction | -0.071486751 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.70126 | 0.35894 | -1.34232 |
| y | 64.02313 | -61.36925 | 2.65388 |
| z | 54.73594 | -54.01023 | 0.72571 |
| μ [Debye] | 7.78121 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.99885009 | Eh |
| CPCM Dielectric | -0.01783352 | Eh |
| Nuclear Repulsion | 4824.66002609 | Eh |
| MP2 Energy | -1957.0492054 | Eh |
| Dispersion correction | -0.071486751 | Eh |
Report data
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