GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-56-oh-ref/3h-ptbu3-56-oh-ref-orcasp 3h-ptbu3-56-oh-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4594 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H30O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P8 | 2.278687 |
| Pd1 | O4 | 2.040332 |
| Pd1 | O6 | 2.009960 |
| Pd1 | O2 | 2.064312 |
| O2 | H3 | 0.978551 |
| O4 | H5 | 0.980343 |
| O6 | H7 | 0.982367 |
| P8 | C9 | 1.952082 |
| P8 | C22 | 1.955979 |
| P8 | C35 | 1.954537 |
| C9 | C18 | 1.540681 |
| C9 | C10 | 1.549522 |
| C9 | C14 | 1.537926 |
| C10 | H11 | 1.111924 |
| C10 | H13 | 1.115271 |
| C10 | H12 | 1.105657 |
| C14 | H15 | 1.113558 |
| C14 | H17 | 1.105904 |
| C14 | H16 | 1.107309 |
| C18 | H19 | 1.112084 |
| C18 | H21 | 1.109604 |
| C18 | H20 | 1.106332 |
| C22 | C27 | 1.537471 |
| C22 | C23 | 1.541806 |
| C22 | C31 | 1.545491 |
| C23 | H25 | 1.111095 |
| C23 | H24 | 1.106850 |
| C23 | H26 | 1.113581 |
| C27 | H30 | 1.106979 |
| C27 | H28 | 1.107936 |
| C27 | H29 | 1.113391 |
| C31 | H34 | 1.104872 |
| C31 | H33 | 1.108933 |
| C31 | H32 | 1.113915 |
| C35 | C40 | 1.545032 |
| C35 | C36 | 1.538295 |
| C35 | C44 | 1.542579 |
| C36 | H38 | 1.104908 |
| C36 | H37 | 1.107574 |
| C36 | H39 | 1.113554 |
| C40 | H42 | 1.120346 |
| C40 | H41 | 1.103944 |
| C40 | H43 | 1.114481 |
| C44 | H45 | 1.106117 |
| C44 | H47 | 1.112476 |
| C44 | H46 | 1.108551 |
Solvation input
| CPCM Dielectric | -0.04606720Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1167.46767924 | Eh |
| Nuclear Repulsion | 1907.89611900 | Eh |
| Electronic Energy | -3075.36379824 | Eh |
| One Electron Energy | -5470.79987950 | Eh |
| Two Electron Energy | 2395.43608126 | Eh |
| Potential Energy | -2252.17474462 | Eh |
| Kinetic Energy | 1084.70706538 | Eh |
| Virial Ratio | 2.07629766 | |
| MP2 Energy | -1169.20297221 | Eh |
| Dispersion correction | -0.039145403 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -131.28979 | 126.43066 | -4.85913 |
| y | 9.78676 | -9.37153 | 0.41523 |
| z | 30.76519 | -30.26592 | 0.49927 |
| μ [Debye] | 12.46073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1167.46767924 | Eh |
| CPCM Dielectric | -0.0460672 | Eh |
| Nuclear Repulsion | 1907.896119 | Eh |
| MP2 Energy | -1169.20297221 | Eh |
| Dispersion correction | -0.039145403 | Eh |
Report data
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