GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-19-t3/9a-cbujohnphos-19-t3-orcasp 9a-cbujohnphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3194 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.997212 |
| Pd1 | C7 | 2.018151 |
| Pd1 | O4 | 2.198584 |
| Pd1 | P24 | 2.380570 |
| O2 | H3 | 0.977094 |
| O4 | H6 | 0.988260 |
| O4 | H5 | 0.985592 |
| C7 | C8 | 1.398797 |
| C7 | C9 | 1.432335 |
| C8 | H19 | 1.105740 |
| C8 | C12 | 1.431053 |
| C9 | H17 | 1.101538 |
| C9 | C10 | 1.387226 |
| C10 | C11 | 1.426774 |
| C10 | H18 | 1.102714 |
| C11 | C16 | 1.425277 |
| C11 | C12 | 1.442456 |
| C12 | C13 | 1.425991 |
| C13 | C14 | 1.387760 |
| C13 | H22 | 1.101883 |
| C14 | C15 | 1.421254 |
| C14 | H23 | 1.100917 |
| C15 | H20 | 1.100669 |
| C15 | C16 | 1.387790 |
| C16 | H21 | 1.101738 |
| P24 | C25 | 1.853538 |
| P24 | C57 | 1.857109 |
| P24 | C46 | 1.853681 |
| C25 | C26 | 1.413066 |
| C25 | C34 | 1.428295 |
| C26 | C27 | 1.400857 |
| C26 | H33 | 1.099291 |
| C27 | C29 | 1.401888 |
| C27 | H28 | 1.100487 |
| C29 | H30 | 1.100490 |
| C29 | C31 | 1.399056 |
| C31 | C34 | 1.414882 |
| C31 | H32 | 1.100590 |
| C34 | C35 | 1.489746 |
| C35 | C36 | 1.418162 |
| C35 | C44 | 1.413149 |
| C36 | H37 | 1.101216 |
| C36 | C38 | 1.406315 |
| C38 | H39 | 1.100714 |
| C38 | C40 | 1.405184 |
| C40 | H41 | 1.099906 |
| C40 | C42 | 1.401664 |
| C42 | H43 | 1.099351 |
| C42 | C44 | 1.404159 |
| C44 | H45 | 1.096146 |
| C46 | C53 | 1.563074 |
| C46 | H56 | 1.108926 |
| C46 | C47 | 1.556921 |
| C47 | H48 | 1.109309 |
| C47 | H52 | 1.108442 |
| C47 | C49 | 1.551436 |
| C49 | H50 | 1.109651 |
| C49 | H51 | 1.107881 |
| C49 | C53 | 1.551352 |
| C53 | H55 | 1.108206 |
| C53 | H54 | 1.110247 |
| C57 | C64 | 1.551930 |
| C57 | H67 | 1.111682 |
| C57 | C58 | 1.552639 |
| C58 | H59 | 1.110172 |
| C58 | H63 | 1.107915 |
| C58 | C60 | 1.550681 |
| C60 | C64 | 1.550430 |
| C60 | H61 | 1.108358 |
| C60 | H62 | 1.108177 |
| C64 | H65 | 1.109881 |
| C64 | H66 | 1.108206 |
Solvation input
| CPCM Dielectric | -0.01560992Eh |
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 | -1777.98478148 | Eh |
| Nuclear Repulsion | 4128.23185640 | Eh |
| Electronic Energy | -5906.21663788 | Eh |
| One Electron Energy | -10699.22662126 | Eh |
| Two Electron Energy | 4793.00998338 | Eh |
| Potential Energy | -3470.49812025 | Eh |
| Kinetic Energy | 1692.51333877 | Eh |
| Virial Ratio | 2.05049972 | |
| MP2 Energy | -1780.78348075 | Eh |
| Dispersion correction | -0.064808979 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.40971 | -33.57344 | 1.83627 |
| y | 27.74092 | -26.17172 | 1.56920 |
| z | 7.47951 | -6.44879 | 1.03072 |
| μ [Debye] | 6.67514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1777.98478148 | Eh |
| CPCM Dielectric | -0.01560992 | Eh |
| Nuclear Repulsion | 4128.2318564 | Eh |
| MP2 Energy | -1780.78348075 | Eh |
| Dispersion correction | -0.064808979 | Eh |
Report data
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