GENERAL INFO
| Title: | /9h-pme3/9h-pme3-42-p1/9h-pme3-42-p1-orcasp 9h-pme3-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2762 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H26OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P21 | 2.364322 |
| Pd1 | O2 | 2.034578 |
| Pd1 | P25 | 2.250531 |
| Pd1 | C4 | 2.038480 |
| O2 | H3 | 0.975707 |
| C4 | C6 | 1.431971 |
| C4 | C5 | 1.394740 |
| C5 | H16 | 1.103206 |
| C5 | C9 | 1.429092 |
| C6 | C7 | 1.388579 |
| C6 | H14 | 1.101939 |
| C7 | H15 | 1.102479 |
| C7 | C8 | 1.425691 |
| C8 | C13 | 1.425641 |
| C8 | C9 | 1.443115 |
| C9 | C10 | 1.426857 |
| C10 | C11 | 1.387358 |
| C10 | H19 | 1.101824 |
| C11 | C12 | 1.421768 |
| C11 | H20 | 1.100956 |
| C12 | C13 | 1.387527 |
| C12 | H17 | 1.100737 |
| C13 | H18 | 1.101791 |
| P21 | C23 | 1.838423 |
| P21 | C22 | 1.838251 |
| P21 | C24 | 1.850663 |
| C22 | H36 | 1.108709 |
| C22 | H37 | 1.109016 |
| C22 | H35 | 1.107591 |
| C23 | H33 | 1.107622 |
| C23 | H34 | 1.109040 |
| C23 | H32 | 1.108657 |
| C24 | H31 | 1.109358 |
| C24 | H29 | 1.107402 |
| C24 | H30 | 1.107372 |
| P25 | C27 | 1.848579 |
| P25 | C28 | 1.844597 |
| P25 | C26 | 1.844132 |
| C26 | H43 | 1.107489 |
| C26 | H42 | 1.108956 |
| C26 | H41 | 1.106936 |
| C27 | H46 | 1.106693 |
| C27 | H45 | 1.106888 |
| C27 | H44 | 1.109136 |
| C28 | H39 | 1.107570 |
| C28 | H40 | 1.108930 |
| C28 | H38 | 1.106897 |
Solvation input
| CPCM Dielectric | -0.01479449Eh |
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 | -1508.04222380 | Eh |
| Nuclear Repulsion | 2109.51727324 | Eh |
| Electronic Energy | -3617.55949704 | Eh |
| One Electron Energy | -6318.18310195 | Eh |
| Two Electron Energy | 2700.62360491 | Eh |
| Potential Energy | -2932.66518859 | Eh |
| Kinetic Energy | 1424.62296480 | Eh |
| Virial Ratio | 2.05855532 | |
| MP2 Energy | -1509.83771266 | Eh |
| Dispersion correction | -0.040783472 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.60353 | -55.91671 | -2.31318 |
| y | -26.21687 | 23.75379 | -2.46308 |
| z | -10.31015 | 9.63073 | -0.67942 |
| μ [Debye] | 8.76061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1508.0422238 | Eh |
| CPCM Dielectric | -0.01479449 | Eh |
| Nuclear Repulsion | 2109.51727324 | Eh |
| MP2 Energy | -1509.83771266 | Eh |
| Dispersion correction | -0.040783472 | Eh |
Report data
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