GENERAL INFO
| Title: | /9g-pet3/9g-pet3-42-p1 9g-pet3-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/310 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H38OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.039325 |
| Pd1 | C4 | 2.034839 |
| Pd1 | P37 | 2.260527 |
| Pd1 | P21 | 2.374615 |
| O2 | H3 | 0.976008 |
| C4 | C5 | 1.394695 |
| C4 | C6 | 1.431647 |
| C5 | C9 | 1.428534 |
| C5 | H16 | 1.103057 |
| C6 | C7 | 1.388826 |
| C6 | H14 | 1.102195 |
| C7 | H15 | 1.102475 |
| C7 | C8 | 1.425495 |
| C8 | C13 | 1.425750 |
| C8 | C9 | 1.443539 |
| C9 | C10 | 1.427028 |
| C10 | H19 | 1.101779 |
| C10 | C11 | 1.387236 |
| C11 | C12 | 1.421930 |
| C11 | H20 | 1.100969 |
| C12 | H17 | 1.100733 |
| C12 | C13 | 1.387434 |
| C13 | H18 | 1.101824 |
| P21 | C22 | 1.851345 |
| P21 | C27 | 1.851570 |
| P21 | C32 | 1.865589 |
| C22 | C23 | 1.528030 |
| C22 | H59 | 1.110845 |
| C22 | H60 | 1.110720 |
| C23 | H25 | 1.110129 |
| C23 | H24 | 1.109760 |
| C23 | H26 | 1.108987 |
| C27 | H64 | 1.110774 |
| C27 | C28 | 1.527580 |
| C27 | H63 | 1.110981 |
| C28 | H29 | 1.109022 |
| C28 | H30 | 1.108892 |
| C28 | H31 | 1.110354 |
| C32 | H62 | 1.109299 |
| C32 | H61 | 1.111201 |
| C32 | C33 | 1.529072 |
| C33 | H35 | 1.108397 |
| C33 | H36 | 1.108754 |
| C33 | H34 | 1.109426 |
| P37 | C48 | 1.858458 |
| P37 | C43 | 1.860269 |
| P37 | C38 | 1.860306 |
| C38 | H58 | 1.110864 |
| C38 | H57 | 1.108347 |
| C38 | C39 | 1.528545 |
| C39 | H41 | 1.108584 |
| C39 | H40 | 1.108806 |
| C39 | H42 | 1.108987 |
| C43 | H53 | 1.108746 |
| C43 | H54 | 1.110443 |
| C43 | C44 | 1.528321 |
| C44 | H47 | 1.108859 |
| C44 | H45 | 1.108761 |
| C44 | H46 | 1.109104 |
| C48 | H55 | 1.110768 |
| C48 | H56 | 1.110362 |
| C48 | C49 | 1.528836 |
| C49 | H52 | 1.109544 |
| C49 | H50 | 1.108737 |
| C49 | H51 | 1.108739 |
Solvation input
| CPCM Dielectric | -0.01496812Eh |
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 | -1743.09489602 | Eh |
| Nuclear Repulsion | 3187.04140726 | Eh |
| Electronic Energy | -4930.13630329 | Eh |
| One Electron Energy | -8783.80551218 | Eh |
| Two Electron Energy | 3853.66920890 | Eh |
| Potential Energy | -3401.69612337 | Eh |
| Kinetic Energy | 1658.60122735 | Eh |
| Virial Ratio | 2.05094273 | |
| MP2 Energy | -1745.37979723 | Eh |
| Dispersion correction | -0.056408738 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.03342 | -11.95405 | -1.92064 |
| y | 40.38000 | -37.82070 | 2.55930 |
| z | -14.57099 | 13.26364 | -1.30735 |
| μ [Debye] | 8.78595 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1743.09489602 | Eh |
| CPCM Dielectric | -0.01496812 | Eh |
| Nuclear Repulsion | 3187.04140726 | Eh |
| MP2 Energy | -1745.37979723 | Eh |
| Dispersion correction | -0.056408738 | Eh |
Report data
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