GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-06-c2-h2o/3m-cyjohnphos-06-c2-h2o-orcasp 3m-cyjohnphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4304 |
| 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 | O7 | 2.194844 |
| Pd1 | P31 | 2.227630 |
| Pd1 | C17 | 1.986153 |
| Pd1 | O2 | 2.180941 |
| O2 | B4 | 1.540437 |
| O2 | H3 | 0.974522 |
| B4 | O5 | 1.443302 |
| B4 | O6 | 1.446691 |
| B4 | O7 | 1.525883 |
| O5 | H29 | 0.971787 |
| O6 | H30 | 0.973281 |
| O7 | H8 | 0.977962 |
| O9 | H10 | 0.991405 |
| O9 | H11 | 0.977279 |
| H12 | C14 | 1.100487 |
| H13 | C15 | 1.102176 |
| C14 | C17 | 1.431740 |
| C14 | C15 | 1.388423 |
| C15 | C18 | 1.426196 |
| H16 | C19 | 1.101648 |
| C17 | C20 | 1.392525 |
| C18 | C19 | 1.425327 |
| C18 | C21 | 1.442426 |
| C19 | C22 | 1.387894 |
| C20 | C21 | 1.427192 |
| C20 | H24 | 1.101589 |
| C21 | C25 | 1.426490 |
| C22 | H23 | 1.100674 |
| C22 | C26 | 1.421725 |
| C25 | H27 | 1.101598 |
| C25 | C26 | 1.387593 |
| C26 | H28 | 1.100936 |
| P31 | C53 | 1.869010 |
| P31 | C32 | 1.851126 |
| P31 | C70 | 1.861583 |
| C32 | C33 | 1.425810 |
| C32 | C51 | 1.411556 |
| C33 | C40 | 1.494443 |
| C33 | C34 | 1.411147 |
| C34 | H35 | 1.100726 |
| C34 | C36 | 1.401089 |
| C36 | H37 | 1.100380 |
| C36 | C38 | 1.400906 |
| C38 | C51 | 1.401015 |
| C38 | H39 | 1.099947 |
| C40 | C49 | 1.410830 |
| C40 | C41 | 1.411668 |
| C41 | C42 | 1.405789 |
| C41 | H48 | 1.101235 |
| C42 | H47 | 1.102453 |
| C42 | C43 | 1.405594 |
| C43 | C45 | 1.404483 |
| C43 | H44 | 1.100571 |
| C45 | H46 | 1.100629 |
| C45 | C49 | 1.403468 |
| C49 | H50 | 1.100798 |
| C51 | H52 | 1.097538 |
| C53 | H66 | 1.111499 |
| C53 | C54 | 1.538335 |
| C53 | C67 | 1.539687 |
| C54 | C55 | 1.536571 |
| C54 | H65 | 1.110162 |
| C54 | H64 | 1.108708 |
| C55 | H56 | 1.110435 |
| C55 | H57 | 1.112846 |
| C55 | C58 | 1.534381 |
| C58 | H60 | 1.113667 |
| C58 | H59 | 1.110274 |
| C58 | C61 | 1.534169 |
| C61 | C67 | 1.534884 |
| C61 | H63 | 1.110065 |
| C61 | H62 | 1.113241 |
| C67 | H69 | 1.108187 |
| C67 | H68 | 1.111266 |
| C70 | C71 | 1.543793 |
| C70 | C84 | 1.538088 |
| C70 | H83 | 1.114579 |
| C71 | H81 | 1.109767 |
| C71 | H82 | 1.110172 |
| C71 | C72 | 1.533837 |
| C72 | C75 | 1.535141 |
| C72 | H73 | 1.109646 |
| C72 | H74 | 1.113384 |
| C75 | C78 | 1.535105 |
| C75 | H76 | 1.110279 |
| C75 | H77 | 1.113608 |
| C78 | H80 | 1.110385 |
| C78 | H79 | 1.113563 |
| C78 | C84 | 1.537463 |
| C84 | H86 | 1.109120 |
| C84 | H85 | 1.111555 |
Solvation input
| CPCM Dielectric | -0.01742940Eh |
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 | -2186.72810565 | Eh |
| Nuclear Repulsion | 6126.08829748 | Eh |
| Electronic Energy | -8312.81640312 | Eh |
| One Electron Energy | -15245.96199291 | Eh |
| Two Electron Energy | 6933.14558979 | Eh |
| Potential Energy | -4286.61383689 | Eh |
| Kinetic Energy | 2099.88573124 | Eh |
| Virial Ratio | 2.04135576 | |
| MP2 Energy | -2190.23305906 | Eh |
| Dispersion correction | -0.084769421 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.13137 | -3.67673 | 1.45464 |
| y | 107.11668 | -105.08447 | 2.03222 |
| z | -54.52460 | 52.38293 | -2.14166 |
| μ [Debye] | 8.36580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.72810565 | Eh |
| CPCM Dielectric | -0.0174294 | Eh |
| Nuclear Repulsion | 6126.08829748 | Eh |
| MP2 Energy | -2190.23305906 | Eh |
| Dispersion correction | -0.084769421 | Eh |
Report data
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