GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-51-tl-ref/3h-ptbu3-51-tl-ref-orcasp 3h-ptbu3-51-tl-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4604 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H56O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.039070 |
| Pd1 | P7 | 2.427633 |
| Pd1 | P6 | 2.427634 |
| Pd1 | O4 | 2.039070 |
| O2 | H3 | 0.975555 |
| O4 | H5 | 0.975560 |
| P6 | C22 | 1.953000 |
| P6 | C8 | 1.955400 |
| P6 | C9 | 1.935912 |
| P7 | C47 | 1.953000 |
| P7 | C60 | 1.955393 |
| P7 | C73 | 1.935927 |
| C8 | C35 | 1.543299 |
| C8 | C43 | 1.538730 |
| C8 | C39 | 1.545506 |
| C9 | C18 | 1.541084 |
| C9 | C10 | 1.539791 |
| C9 | C14 | 1.541465 |
| C10 | H11 | 1.105267 |
| C10 | H13 | 1.111543 |
| C10 | H12 | 1.104538 |
| C14 | H17 | 1.111370 |
| C14 | H16 | 1.107373 |
| C14 | H15 | 1.101695 |
| C18 | H21 | 1.108341 |
| C18 | H20 | 1.110649 |
| C18 | H19 | 1.104638 |
| C22 | C31 | 1.540174 |
| C22 | C27 | 1.547848 |
| C22 | C23 | 1.543458 |
| C23 | H25 | 1.108492 |
| C23 | H26 | 1.105192 |
| C23 | H24 | 1.110324 |
| C27 | H30 | 1.102733 |
| C27 | H28 | 1.110761 |
| C27 | H29 | 1.111720 |
| C31 | H32 | 1.102869 |
| C31 | H34 | 1.111669 |
| C31 | H33 | 1.106483 |
| C35 | H38 | 1.111364 |
| C35 | H37 | 1.105922 |
| C35 | H36 | 1.106691 |
| C39 | H41 | 1.111360 |
| C39 | H40 | 1.104913 |
| C39 | H42 | 1.106856 |
| C43 | H46 | 1.106712 |
| C43 | H44 | 1.105282 |
| C43 | H45 | 1.111208 |
| C47 | C56 | 1.540174 |
| C47 | C48 | 1.547851 |
| C47 | C52 | 1.543460 |
| C48 | H50 | 1.111717 |
| C48 | H49 | 1.102735 |
| C48 | H51 | 1.110760 |
| C52 | H53 | 1.110317 |
| C52 | H54 | 1.108489 |
| C52 | H55 | 1.105197 |
| C56 | H58 | 1.111664 |
| C56 | H57 | 1.106490 |
| C56 | H59 | 1.102874 |
| C60 | C69 | 1.543306 |
| C60 | C65 | 1.538726 |
| C60 | C61 | 1.545503 |
| C61 | H63 | 1.104913 |
| C61 | H62 | 1.111364 |
| C61 | H64 | 1.106857 |
| C65 | H66 | 1.111207 |
| C65 | H68 | 1.105284 |
| C65 | H67 | 1.106707 |
| C69 | H70 | 1.105922 |
| C69 | H71 | 1.111361 |
| C69 | H72 | 1.106696 |
| C73 | C74 | 1.539792 |
| C73 | C78 | 1.541085 |
| C73 | C82 | 1.541461 |
| C74 | H77 | 1.105270 |
| C74 | H75 | 1.111542 |
| C74 | H76 | 1.104533 |
| C78 | H81 | 1.110647 |
| C78 | H80 | 1.108333 |
| C78 | H79 | 1.104632 |
| C82 | H85 | 1.107371 |
| C82 | H83 | 1.111380 |
| C82 | H84 | 1.101702 |
Solvation input
| CPCM Dielectric | -0.00919240Eh |
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 | -1904.69045270 | Eh |
| Nuclear Repulsion | 4347.82177422 | Eh |
| Electronic Energy | -6252.51222691 | Eh |
| One Electron Energy | -11321.57909487 | Eh |
| Two Electron Energy | 5069.06686796 | Eh |
| Potential Energy | -3724.29999052 | Eh |
| Kinetic Energy | 1819.60953783 | Eh |
| Virial Ratio | 2.04675779 | |
| MP2 Energy | -1907.37392709 | Eh |
| Dispersion correction | -0.075692708 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00351 | -0.00314 | 0.00037 |
| y | 0.01526 | -0.01493 | 0.00033 |
| z | -0.03154 | 0.03110 | -0.00044 |
| μ [Debye] | 0.00169 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1904.6904527 | Eh |
| CPCM Dielectric | -0.0091924 | Eh |
| Nuclear Repulsion | 4347.82177422 | Eh |
| MP2 Energy | -1907.37392709 | Eh |
| Dispersion correction | -0.075692708 | Eh |
Report data
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