GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn08-c3-boh3/3m-cyjohnphos-6cn08-c3-boh3-orcasp 3m_cyjohnphos_6cn08_c3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5512 |
| 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 | 2.170822 |
| Pd1 | P30 | 2.237315 |
| Pd1 | C17 | 1.983328 |
| Pd1 | O9 | 2.175363 |
| O2 | H3 | 0.974738 |
| O2 | B4 | 1.520166 |
| B4 | O7 | 1.530604 |
| B4 | O5 | 1.438277 |
| B4 | O6 | 1.450697 |
| O5 | H28 | 0.971349 |
| O6 | H29 | 0.971946 |
| O7 | H8 | 0.977612 |
| O9 | H11 | 0.975583 |
| O9 | H10 | 1.053021 |
| H12 | C14 | 1.102165 |
| H13 | C15 | 1.101767 |
| C14 | C17 | 1.434017 |
| C14 | C15 | 1.387661 |
| C15 | C18 | 1.426713 |
| H16 | C19 | 1.100242 |
| C17 | C20 | 1.395063 |
| C18 | C21 | 1.442961 |
| C18 | C19 | 1.419404 |
| C19 | C22 | 1.399076 |
| C20 | C21 | 1.423981 |
| C20 | H23 | 1.100367 |
| C21 | C24 | 1.427982 |
| C22 | C86 | 1.433082 |
| C22 | C25 | 1.433240 |
| C24 | C25 | 1.382424 |
| C24 | H26 | 1.101249 |
| C25 | H27 | 1.099253 |
| P30 | C31 | 1.850342 |
| P30 | C52 | 1.861871 |
| P30 | C69 | 1.862404 |
| C31 | C32 | 1.425214 |
| C31 | C50 | 1.411559 |
| C32 | C33 | 1.410054 |
| C32 | C39 | 1.497314 |
| C33 | H34 | 1.100604 |
| C33 | C35 | 1.401925 |
| C35 | C37 | 1.400872 |
| C35 | H36 | 1.100383 |
| C37 | C50 | 1.401689 |
| C37 | H38 | 1.100222 |
| C39 | C48 | 1.409314 |
| C39 | C40 | 1.413046 |
| C40 | C41 | 1.405177 |
| C40 | H47 | 1.099630 |
| C41 | H46 | 1.100014 |
| C41 | C42 | 1.405507 |
| C42 | C44 | 1.405147 |
| C42 | H43 | 1.100600 |
| C44 | H45 | 1.100432 |
| C44 | C48 | 1.403928 |
| C48 | H49 | 1.100230 |
| C50 | H51 | 1.097190 |
| C52 | C53 | 1.535791 |
| C52 | C66 | 1.539221 |
| C52 | H65 | 1.110431 |
| C53 | H64 | 1.110934 |
| C53 | C54 | 1.537713 |
| C53 | H63 | 1.109693 |
| C54 | H55 | 1.110483 |
| C54 | C57 | 1.535303 |
| C54 | H56 | 1.113469 |
| C57 | H59 | 1.113942 |
| C57 | H58 | 1.110384 |
| C57 | C60 | 1.534185 |
| C60 | H62 | 1.109832 |
| C60 | C66 | 1.533955 |
| C60 | H61 | 1.111540 |
| C66 | H67 | 1.112279 |
| C66 | H68 | 1.107630 |
| C69 | C83 | 1.540405 |
| C69 | H82 | 1.114809 |
| C69 | C70 | 1.542942 |
| C70 | H81 | 1.109335 |
| C70 | H80 | 1.106843 |
| C70 | C71 | 1.533396 |
| C71 | C74 | 1.534996 |
| C71 | H72 | 1.110066 |
| C71 | H73 | 1.113455 |
| C74 | H75 | 1.110074 |
| C74 | C77 | 1.534668 |
| C74 | H76 | 1.113369 |
| C77 | H79 | 1.110207 |
| C77 | H78 | 1.113586 |
| C77 | C83 | 1.537318 |
| C83 | H85 | 1.108442 |
| C83 | H84 | 1.111137 |
| C86 | N87 | 1.174899 |
Solvation input
| CPCM Dielectric | -0.02120397Eh |
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 | -2278.73525205 | Eh |
| Nuclear Repulsion | 6446.88539148 | Eh |
| Electronic Energy | -8725.62064353 | Eh |
| One Electron Energy | -16009.33604232 | Eh |
| Two Electron Energy | 7283.71539879 | Eh |
| Potential Energy | -4470.25349678 | Eh |
| Kinetic Energy | 2191.51824473 | Eh |
| Virial Ratio | 2.03979753 | |
| MP2 Energy | -2282.38500189 | Eh |
| Dispersion correction | -0.086839377 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.14863 | 7.98065 | 2.83202 |
| y | 113.36640 | -111.79510 | 1.57130 |
| z | 28.48674 | -28.08153 | 0.40522 |
| μ [Debye] | 8.29636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2278.73525205 | Eh |
| CPCM Dielectric | -0.02120397 | Eh |
| Nuclear Repulsion | 6446.88539148 | Eh |
| MP2 Energy | -2282.38500189 | Eh |
| Dispersion correction | -0.086839377 | Eh |
Report data
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