GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-19-t3/3d-pcpt3-19-t3-orcasp 3d-pcpt3-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4926 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.983583 |
| Pd1 | C7 | 2.021868 |
| Pd1 | O4 | 2.197520 |
| Pd1 | P24 | 2.364957 |
| O2 | H3 | 0.977008 |
| O4 | H5 | 0.988693 |
| O4 | H6 | 0.978125 |
| C7 | C9 | 1.432713 |
| C7 | C8 | 1.399236 |
| C8 | H19 | 1.106378 |
| C8 | C12 | 1.431216 |
| C9 | C10 | 1.386987 |
| C9 | H17 | 1.102041 |
| C10 | H18 | 1.102542 |
| C10 | C11 | 1.426875 |
| C11 | C16 | 1.425232 |
| C11 | C12 | 1.442367 |
| C12 | C13 | 1.425666 |
| C13 | C14 | 1.387801 |
| C13 | H22 | 1.102034 |
| C14 | C15 | 1.421099 |
| C14 | H23 | 1.100884 |
| C15 | H20 | 1.100615 |
| C15 | C16 | 1.387743 |
| C16 | H21 | 1.101618 |
| P24 | C25 | 1.863668 |
| P24 | C53 | 1.856516 |
| P24 | C39 | 1.864903 |
| C25 | C26 | 1.564686 |
| C25 | H38 | 1.110872 |
| C25 | C35 | 1.558619 |
| C26 | H34 | 1.109760 |
| C26 | C27 | 1.539459 |
| C26 | H33 | 1.107397 |
| C27 | H28 | 1.111754 |
| C27 | H29 | 1.108660 |
| C27 | C30 | 1.532486 |
| C30 | H31 | 1.112814 |
| C30 | C35 | 1.535143 |
| C30 | H32 | 1.108906 |
| C35 | H36 | 1.107964 |
| C35 | H37 | 1.112765 |
| C39 | C50 | 1.545437 |
| C39 | C41 | 1.560462 |
| C39 | H40 | 1.112146 |
| C41 | H42 | 1.107540 |
| C41 | C43 | 1.553388 |
| C41 | H49 | 1.111338 |
| C43 | H44 | 1.107971 |
| C43 | C45 | 1.537339 |
| C43 | H48 | 1.111903 |
| C45 | C50 | 1.533694 |
| C45 | H47 | 1.108640 |
| C45 | H46 | 1.111688 |
| C50 | H52 | 1.110864 |
| C50 | H51 | 1.107475 |
| C53 | H54 | 1.108008 |
| C53 | C55 | 1.551411 |
| C53 | C64 | 1.561709 |
| C55 | C58 | 1.538304 |
| C55 | H57 | 1.107796 |
| C55 | H56 | 1.112514 |
| C58 | H63 | 1.111722 |
| C58 | C60 | 1.535147 |
| C58 | H59 | 1.109119 |
| C60 | H62 | 1.112836 |
| C60 | H61 | 1.108631 |
| C60 | C64 | 1.538862 |
| C64 | H66 | 1.106958 |
| C64 | H65 | 1.108325 |
Solvation input
| CPCM Dielectric | -0.01403121Eh |
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 | -1590.44071466 | Eh |
| Nuclear Repulsion | 3387.71382776 | Eh |
| Electronic Energy | -4978.15454242 | Eh |
| One Electron Energy | -8968.09489709 | Eh |
| Two Electron Energy | 3989.94035467 | Eh |
| Potential Energy | -3096.20460960 | Eh |
| Kinetic Energy | 1505.76389494 | Eh |
| Virial Ratio | 2.05623512 | |
| MP2 Energy | -1592.9416869 | Eh |
| Dispersion correction | -0.055742598 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.83543 | -49.01226 | 1.82317 |
| y | -12.08298 | 10.48930 | -1.59368 |
| z | 2.39117 | -1.42149 | 0.96967 |
| μ [Debye] | 6.63018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.44071466 | Eh |
| CPCM Dielectric | -0.01403121 | Eh |
| Nuclear Repulsion | 3387.71382776 | Eh |
| MP2 Energy | -1592.9416869 | Eh |
| Dispersion correction | -0.055742598 | Eh |
Report data
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