GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-53-ts-ref/3m-cyjohnphos-53-ts-ref-orcasp 3m-cyjohnphos-53-ts-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4224 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H41O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.224605 |
| Pd1 | O2 | 2.030243 |
| Pd1 | P20 | 2.219375 |
| Pd1 | O4 | 2.018033 |
| O2 | H3 | 0.977591 |
| O4 | H5 | 0.980881 |
| O6 | C7 | 1.436450 |
| O6 | C17 | 1.433130 |
| C7 | H8 | 1.115347 |
| C7 | H9 | 1.111064 |
| C7 | C10 | 1.520514 |
| C10 | H15 | 1.109133 |
| C10 | O11 | 1.423182 |
| C10 | H16 | 1.118615 |
| O11 | C12 | 1.420929 |
| C12 | C17 | 1.522419 |
| C12 | H13 | 1.109283 |
| C12 | H14 | 1.118673 |
| C17 | H19 | 1.109802 |
| C17 | H18 | 1.115903 |
| P20 | C38 | 1.868671 |
| P20 | C21 | 1.884534 |
| P20 | C55 | 1.851314 |
| C21 | C22 | 1.537610 |
| C21 | C35 | 1.540388 |
| C21 | H34 | 1.112042 |
| C22 | C23 | 1.537775 |
| C22 | H32 | 1.108892 |
| C22 | H33 | 1.112603 |
| C23 | C26 | 1.532863 |
| C23 | H24 | 1.110555 |
| C23 | H25 | 1.113096 |
| C26 | H28 | 1.113715 |
| C26 | C29 | 1.532657 |
| C26 | H27 | 1.110458 |
| C29 | C35 | 1.533614 |
| C29 | H30 | 1.112679 |
| C29 | H31 | 1.110449 |
| C35 | H37 | 1.106086 |
| C35 | H36 | 1.112075 |
| C38 | C52 | 1.540295 |
| C38 | H51 | 1.113195 |
| C38 | C39 | 1.540782 |
| C39 | H50 | 1.112341 |
| C39 | C41 | 1.533964 |
| C39 | H40 | 1.110575 |
| C41 | C44 | 1.533316 |
| C41 | H43 | 1.110249 |
| C41 | H42 | 1.113721 |
| C44 | H45 | 1.110295 |
| C44 | C47 | 1.533733 |
| C44 | H46 | 1.113501 |
| C47 | H48 | 1.114571 |
| C47 | C52 | 1.534160 |
| C47 | H49 | 1.110172 |
| C52 | H54 | 1.112292 |
| C52 | H53 | 1.108826 |
| C55 | C56 | 1.413861 |
| C55 | C64 | 1.420779 |
| C56 | H57 | 1.099476 |
| C56 | C58 | 1.400396 |
| C58 | H59 | 1.100410 |
| C58 | C60 | 1.402270 |
| C60 | H63 | 1.100537 |
| C60 | C61 | 1.399722 |
| C61 | H62 | 1.100567 |
| C61 | C64 | 1.413298 |
| C64 | C65 | 1.491610 |
| C65 | C74 | 1.413270 |
| C65 | C66 | 1.409386 |
| C66 | H67 | 1.100796 |
| C66 | C68 | 1.405375 |
| C68 | H69 | 1.100698 |
| C68 | C70 | 1.404438 |
| C70 | C71 | 1.403069 |
| C70 | H73 | 1.100812 |
| C71 | H72 | 1.099920 |
| C71 | C74 | 1.403549 |
| C74 | H75 | 1.099480 |
Solvation input
| CPCM Dielectric | -0.01324498Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1856.90439627 | Eh |
| Nuclear Repulsion | 4570.64107866 | Eh |
| Electronic Energy | -6427.54547494 | Eh |
| One Electron Energy | -11694.67989040 | Eh |
| Two Electron Energy | 5267.13441547 | Eh |
| Potential Energy | -3628.22493341 | Eh |
| Kinetic Energy | 1771.32053713 | Eh |
| Virial Ratio | 2.04831642 | |
| MP2 Energy | -1859.83998989 | Eh |
| Dispersion correction | -0.067751920 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.89082 | 44.28011 | -0.61071 |
| y | 63.96210 | -62.81957 | 1.14253 |
| z | 31.29415 | -30.72222 | 0.57193 |
| μ [Debye] | 3.59954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1856.90439627 | Eh |
| CPCM Dielectric | -0.01324498 | Eh |
| Nuclear Repulsion | 4570.64107866 | Eh |
| MP2 Energy | -1859.83998989 | Eh |
| Dispersion correction | -0.067751920 | Eh |
Report data
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