GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-11-c4 9a-cbujohnphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/666 |
| 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 | O4 | 2.037248 |
| Pd1 | C8 | 2.257390 |
| Pd1 | C7 | 2.258210 |
| Pd1 | O2 | 1.997888 |
| Pd1 | P24 | 2.309199 |
| O2 | H3 | 0.990242 |
| O4 | H5 | 0.978280 |
| H6 | C7 | 1.099832 |
| C7 | C9 | 1.437343 |
| C7 | C8 | 1.419356 |
| C8 | C12 | 1.448093 |
| C8 | H19 | 1.100799 |
| C9 | H17 | 1.099324 |
| C9 | C10 | 1.375291 |
| C10 | H18 | 1.100680 |
| C10 | C11 | 1.437488 |
| C11 | C12 | 1.437157 |
| C11 | C16 | 1.421270 |
| C12 | C13 | 1.417769 |
| C13 | H22 | 1.100917 |
| C13 | C14 | 1.392862 |
| C14 | H23 | 1.100455 |
| C14 | C15 | 1.415634 |
| C15 | H20 | 1.100484 |
| C15 | C16 | 1.392098 |
| C16 | H21 | 1.101497 |
| P24 | C25 | 1.851144 |
| P24 | C57 | 1.865178 |
| P24 | C46 | 1.860620 |
| C25 | C44 | 1.412523 |
| C25 | C26 | 1.425204 |
| C26 | C38 | 1.413280 |
| C26 | C27 | 1.494951 |
| C27 | C36 | 1.412219 |
| C27 | C28 | 1.412067 |
| C28 | C29 | 1.403454 |
| C28 | H35 | 1.101333 |
| C29 | H30 | 1.100862 |
| C29 | C31 | 1.405483 |
| C31 | H32 | 1.100917 |
| C31 | C33 | 1.403660 |
| C33 | C36 | 1.403963 |
| C33 | H34 | 1.100560 |
| C36 | H37 | 1.100576 |
| C38 | H39 | 1.100549 |
| C38 | C40 | 1.400267 |
| C40 | H43 | 1.100519 |
| C40 | C41 | 1.400566 |
| C41 | C44 | 1.401073 |
| C41 | H42 | 1.100357 |
| C44 | H45 | 1.097790 |
| C46 | H56 | 1.110120 |
| C46 | C47 | 1.556322 |
| C46 | C53 | 1.554848 |
| C47 | H48 | 1.109168 |
| C47 | H52 | 1.108015 |
| C47 | C49 | 1.548495 |
| C49 | H51 | 1.109438 |
| C49 | H50 | 1.108549 |
| C49 | C53 | 1.549787 |
| C53 | H54 | 1.108897 |
| C53 | H55 | 1.108433 |
| C57 | C58 | 1.562027 |
| C57 | H67 | 1.108476 |
| C57 | C64 | 1.555259 |
| C58 | C60 | 1.548057 |
| C58 | H59 | 1.108126 |
| C58 | H63 | 1.108631 |
| C60 | H61 | 1.107722 |
| C60 | H62 | 1.107854 |
| C60 | C64 | 1.548661 |
| C64 | H65 | 1.105246 |
| C64 | H66 | 1.107421 |
Solvation input
| CPCM Dielectric | -0.01678930Eh |
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 | -1777.96483426 | Eh |
| Nuclear Repulsion | 4382.00770946 | Eh |
| Electronic Energy | -6159.97254372 | Eh |
| One Electron Energy | -11205.97320552 | Eh |
| Two Electron Energy | 5046.00066180 | Eh |
| Potential Energy | -3470.44052353 | Eh |
| Kinetic Energy | 1692.47568928 | Eh |
| Virial Ratio | 2.05051130 | |
| MP2 Energy | -1780.78040926 | Eh |
| Dispersion correction | -0.069078726 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.02851 | -14.59418 | -1.56568 |
| y | -87.06464 | 85.11532 | -1.94932 |
| z | 87.89004 | -85.47806 | 2.41199 |
| μ [Debye] | 8.83028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1777.96483426 | Eh |
| CPCM Dielectric | -0.0167893 | Eh |
| Nuclear Repulsion | 4382.00770946 | Eh |
| MP2 Energy | -1780.78040926 | Eh |
| Dispersion correction | -0.069078726 | Eh |
Report data
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