GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-49-t-ref/3h-ptbu3-49-t-ref-orcasp 3h-ptbu3-49-t-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4608 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P6 | 2.224904 |
| Pd1 | O4 | 1.990129 |
| Pd1 | O2 | 1.979623 |
| O2 | H3 | 0.978772 |
| O4 | H5 | 0.976608 |
| P6 | C21 | 1.938494 |
| P6 | C8 | 1.945711 |
| P6 | C7 | 1.946814 |
| C7 | C34 | 1.541156 |
| C7 | C38 | 1.541365 |
| C7 | C42 | 1.544480 |
| C8 | C13 | 1.538970 |
| C8 | C9 | 1.540846 |
| C8 | C17 | 1.545141 |
| C9 | H11 | 1.110877 |
| C9 | H10 | 1.105900 |
| C9 | H12 | 1.110574 |
| C13 | H16 | 1.105854 |
| C13 | H15 | 1.105977 |
| C13 | H14 | 1.110598 |
| C17 | H20 | 1.103573 |
| C17 | H18 | 1.107248 |
| C17 | H19 | 1.110998 |
| C21 | C26 | 1.541202 |
| C21 | C22 | 1.540057 |
| C21 | C30 | 1.540509 |
| C22 | H25 | 1.110391 |
| C22 | H23 | 1.107922 |
| C22 | H24 | 1.104893 |
| C26 | H27 | 1.110587 |
| C26 | H29 | 1.108200 |
| C26 | H28 | 1.102556 |
| C30 | H32 | 1.110866 |
| C30 | H33 | 1.104604 |
| C30 | H31 | 1.105314 |
| C34 | H37 | 1.103960 |
| C34 | H35 | 1.106308 |
| C34 | H36 | 1.110764 |
| C38 | H41 | 1.105227 |
| C38 | H40 | 1.109929 |
| C38 | H39 | 1.107716 |
| C42 | H44 | 1.111802 |
| C42 | H43 | 1.102281 |
| C42 | H45 | 1.111280 |
Solvation input
| CPCM Dielectric | -0.01138780Eh |
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 | -1091.73281027 | Eh |
| Nuclear Repulsion | 1737.72748206 | Eh |
| Electronic Energy | -2829.46029233 | Eh |
| One Electron Energy | -5003.63385593 | Eh |
| Two Electron Energy | 2174.17356360 | Eh |
| Potential Energy | -2100.98963996 | Eh |
| Kinetic Energy | 1009.25682968 | Eh |
| Virial Ratio | 2.08171952 | |
| MP2 Energy | -1093.3367701 | Eh |
| Dispersion correction | -0.038095105 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -137.12480 | 134.47927 | -2.64554 |
| y | 14.89089 | -14.57480 | 0.31609 |
| z | 32.09587 | -31.39056 | 0.70531 |
| μ [Debye] | 7.00552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1091.73281027 | Eh |
| CPCM Dielectric | -0.0113878 | Eh |
| Nuclear Repulsion | 1737.72748206 | Eh |
| MP2 Energy | -1093.3367701 | Eh |
| Dispersion correction | -0.038095105 | Eh |
Report data
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