GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-55-tw-ref/3h-ptbu3-55-tw-ref-orcasp 3h-ptbu3-55-tw-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4596 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H31O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.068106 |
| Pd1 | O4 | 2.002066 |
| Pd1 | O6 | 2.209453 |
| Pd1 | P9 | 2.268782 |
| O2 | H3 | 0.977479 |
| O4 | H5 | 0.979750 |
| O6 | H8 | 0.978098 |
| O6 | H7 | 1.046343 |
| P9 | C10 | 1.933636 |
| P9 | C36 | 1.945969 |
| P9 | C23 | 1.945994 |
| C10 | C11 | 1.539813 |
| C10 | C19 | 1.540883 |
| C10 | C15 | 1.541589 |
| C11 | H12 | 1.105521 |
| C11 | H14 | 1.111040 |
| C11 | H13 | 1.104923 |
| C15 | H17 | 1.105672 |
| C15 | H16 | 1.101188 |
| C15 | H18 | 1.111048 |
| C19 | H20 | 1.110262 |
| C19 | H21 | 1.105258 |
| C19 | H22 | 1.108253 |
| C23 | C32 | 1.540465 |
| C23 | C24 | 1.542309 |
| C23 | C28 | 1.545907 |
| C24 | H25 | 1.108225 |
| C24 | H26 | 1.105257 |
| C24 | H27 | 1.110133 |
| C28 | H31 | 1.108803 |
| C28 | H29 | 1.111408 |
| C28 | H30 | 1.102262 |
| C32 | H34 | 1.103522 |
| C32 | H35 | 1.111090 |
| C32 | H33 | 1.106330 |
| C36 | C37 | 1.538582 |
| C36 | C45 | 1.544685 |
| C36 | C41 | 1.542066 |
| C37 | H40 | 1.105956 |
| C37 | H38 | 1.110861 |
| C37 | H39 | 1.106283 |
| C41 | H43 | 1.111023 |
| C41 | H42 | 1.109715 |
| C41 | H44 | 1.105657 |
| C45 | H46 | 1.111040 |
| C45 | H48 | 1.106916 |
| C45 | H47 | 1.103972 |
Solvation input
| CPCM Dielectric | -0.00956712Eh |
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 | -1168.00337286 | Eh |
| Nuclear Repulsion | 1927.38599655 | Eh |
| Electronic Energy | -3095.38936940 | Eh |
| One Electron Energy | -5488.39036682 | Eh |
| Two Electron Energy | 2393.00099742 | Eh |
| Potential Energy | -2253.28919290 | Eh |
| Kinetic Energy | 1085.28582004 | Eh |
| Virial Ratio | 2.07621730 | |
| MP2 Energy | -1169.72978776 | Eh |
| Dispersion correction | -0.039926520 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -128.17672 | 126.33813 | -1.83859 |
| y | 14.65471 | -14.09350 | 0.56120 |
| z | 5.55520 | -5.89834 | -0.34313 |
| μ [Debye] | 4.96341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1168.00337286 | Eh |
| CPCM Dielectric | -0.00956712 | Eh |
| Nuclear Repulsion | 1927.38599655 | Eh |
| MP2 Energy | -1169.72978776 | Eh |
| Dispersion correction | -0.039926520 | Eh |
Report data
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