GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn06-c2-h2o/3m-cyjohnphos-6cn06-c2-h2o-orcasp 3m_cyjohnphos_6cn06_c2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5516 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H43BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.190256 |
| Pd1 | O2 | 2.181585 |
| Pd1 | P30 | 2.231438 |
| Pd1 | C17 | 1.982553 |
| O2 | B4 | 1.542235 |
| O2 | H3 | 0.974679 |
| B4 | O6 | 1.445511 |
| B4 | O7 | 1.527315 |
| B4 | O5 | 1.441838 |
| O5 | H28 | 0.971826 |
| O6 | H29 | 0.973264 |
| O7 | H8 | 0.978177 |
| O9 | H10 | 0.991429 |
| O9 | H11 | 0.977365 |
| H12 | C14 | 1.100488 |
| H13 | C15 | 1.101761 |
| C14 | C15 | 1.387393 |
| C14 | C17 | 1.432768 |
| C15 | C18 | 1.427194 |
| H16 | C19 | 1.100216 |
| C17 | C20 | 1.394317 |
| C18 | C21 | 1.442903 |
| C18 | C19 | 1.419380 |
| C19 | C22 | 1.399216 |
| C20 | H23 | 1.101282 |
| C20 | C21 | 1.424193 |
| C21 | C24 | 1.427547 |
| C22 | C25 | 1.432947 |
| C22 | C86 | 1.433132 |
| C24 | C25 | 1.382685 |
| C24 | H26 | 1.101076 |
| C25 | H27 | 1.099238 |
| P30 | C52 | 1.868293 |
| P30 | C31 | 1.850779 |
| P30 | C69 | 1.861532 |
| C31 | C32 | 1.425963 |
| C31 | C50 | 1.411674 |
| C32 | C33 | 1.411107 |
| C32 | C39 | 1.494588 |
| C33 | H34 | 1.100683 |
| C33 | C35 | 1.401237 |
| C35 | H36 | 1.100349 |
| C35 | C37 | 1.400957 |
| C37 | C50 | 1.401152 |
| C37 | H38 | 1.099997 |
| C39 | C40 | 1.411550 |
| C39 | C48 | 1.410866 |
| C40 | C41 | 1.405799 |
| C40 | H47 | 1.101181 |
| C41 | C42 | 1.405559 |
| C41 | H46 | 1.102365 |
| C42 | H43 | 1.100518 |
| C42 | C44 | 1.404462 |
| C44 | H45 | 1.100584 |
| C44 | C48 | 1.403420 |
| C48 | H49 | 1.100759 |
| C50 | H51 | 1.097599 |
| C52 | C66 | 1.539769 |
| C52 | H65 | 1.111500 |
| C52 | C53 | 1.538536 |
| C53 | H63 | 1.108659 |
| C53 | H64 | 1.110094 |
| C53 | C54 | 1.536559 |
| C54 | H55 | 1.110339 |
| C54 | H56 | 1.112830 |
| C54 | C57 | 1.534315 |
| C57 | H59 | 1.113601 |
| C57 | H58 | 1.110158 |
| C57 | C60 | 1.534093 |
| C60 | C66 | 1.534947 |
| C60 | H62 | 1.110002 |
| C60 | H61 | 1.113221 |
| C66 | H68 | 1.108127 |
| C66 | H67 | 1.111238 |
| C69 | C70 | 1.543911 |
| C69 | C83 | 1.538297 |
| C69 | H82 | 1.114648 |
| C70 | H81 | 1.110097 |
| C70 | H80 | 1.109799 |
| C70 | C71 | 1.533911 |
| C71 | C74 | 1.535039 |
| C71 | H72 | 1.109583 |
| C71 | H73 | 1.113477 |
| C74 | C77 | 1.534997 |
| C74 | H75 | 1.110131 |
| C74 | H76 | 1.113527 |
| C77 | H79 | 1.110233 |
| C77 | H78 | 1.113583 |
| C77 | C83 | 1.537428 |
| C83 | H85 | 1.109102 |
| C83 | H84 | 1.111487 |
| C86 | N87 | 1.174923 |
Solvation input
| CPCM Dielectric | -0.02112795Eh |
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 | -2278.73528792 | Eh |
| Nuclear Repulsion | 6408.83751218 | Eh |
| Electronic Energy | -8687.57280010 | Eh |
| One Electron Energy | -15931.91795536 | Eh |
| Two Electron Energy | 7244.34515526 | Eh |
| Potential Energy | -4470.24449773 | Eh |
| Kinetic Energy | 2191.50920980 | Eh |
| Virial Ratio | 2.03980183 | |
| MP2 Energy | -2282.38538034 | Eh |
| Dispersion correction | -0.086377083 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.02196 | -0.03541 | 3.98655 |
| y | 107.19336 | -105.08185 | 2.11151 |
| z | -54.90768 | 54.04144 | -0.86624 |
| μ [Debye] | 11.67607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2278.73528792 | Eh |
| CPCM Dielectric | -0.02112795 | Eh |
| Nuclear Repulsion | 6408.83751218 | Eh |
| MP2 Energy | -2282.38538034 | Eh |
| Dispersion correction | -0.086377083 | Eh |
Report data
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