GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-57-koh-ref/3h-ptbu3-57-koh-ref-orcasp 3h-ptbu3-57-koh-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4592 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H30O3PPdK |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O6 | 2.061958 |
| Pd1 | P9 | 2.318263 |
| Pd1 | O4 | 2.027054 |
| Pd1 | O2 | 2.078496 |
| O2 | H3 | 0.976629 |
| O2 | K8 | 2.497031 |
| O4 | H5 | 0.978531 |
| O6 | H7 | 0.979087 |
| O6 | K8 | 2.395274 |
| K8 | Pd1 | 3.338624 |
| P9 | C36 | 1.951597 |
| P9 | C23 | 1.957538 |
| P9 | C10 | 1.937345 |
| C10 | C11 | 1.543345 |
| C10 | C19 | 1.540636 |
| C10 | C15 | 1.539054 |
| C11 | H12 | 1.107872 |
| C11 | H14 | 1.101666 |
| C11 | H13 | 1.111599 |
| C15 | H16 | 1.105262 |
| C15 | H18 | 1.105143 |
| C15 | H17 | 1.111635 |
| C19 | H22 | 1.105828 |
| C19 | H20 | 1.110847 |
| C19 | H21 | 1.108497 |
| C23 | C28 | 1.538524 |
| C23 | C24 | 1.542976 |
| C23 | C32 | 1.544631 |
| C24 | H26 | 1.105556 |
| C24 | H25 | 1.111740 |
| C24 | H27 | 1.109783 |
| C28 | H29 | 1.105797 |
| C28 | H30 | 1.106401 |
| C28 | H31 | 1.111468 |
| C32 | H35 | 1.104060 |
| C32 | H34 | 1.111422 |
| C32 | H33 | 1.106236 |
| C36 | C37 | 1.539929 |
| C36 | C41 | 1.543662 |
| C36 | C45 | 1.542449 |
| C37 | H40 | 1.102945 |
| C37 | H38 | 1.111759 |
| C37 | H39 | 1.106824 |
| C41 | H43 | 1.109739 |
| C41 | H44 | 1.112024 |
| C41 | H42 | 1.103260 |
| C45 | H47 | 1.110965 |
| C45 | H46 | 1.108604 |
| C45 | H48 | 1.105197 |
Solvation input
| CPCM Dielectric | -0.01266242Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| K | 2.7500 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1767.05144947 | Eh |
| Nuclear Repulsion | 2228.75400040 | Eh |
| Electronic Energy | -3995.80544987 | Eh |
| One Electron Energy | -6919.76762593 | Eh |
| Two Electron Energy | 2923.96217606 | Eh |
| Potential Energy | -3450.81570768 | Eh |
| Kinetic Energy | 1683.76425821 | Eh |
| Virial Ratio | 2.04946488 | |
| MP2 Energy | -1768.86606342 | Eh |
| Dispersion correction | -0.042180968 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -122.25838 | 123.18273 | 0.92435 |
| y | -29.68229 | 27.24490 | -2.43739 |
| z | 6.76236 | -7.33993 | -0.57757 |
| μ [Debye] | 6.78658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1767.05144947 | Eh |
| CPCM Dielectric | -0.01266242 | Eh |
| Nuclear Repulsion | 2228.7540004 | Eh |
| MP2 Energy | -1768.86606342 | Eh |
| Dispersion correction | -0.042180968 | Eh |
Report data
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