GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-17-ts-t2-t3/3g-ptbu2cy-17-ts-t2-t3-orcasp 3g-ptbu2cy-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4686 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.033428 |
| Pd1 | O2 | 2.008311 |
| Pd1 | P31 | 2.426972 |
| O2 | H3 | 0.977192 |
| O4 | H6 | 0.983455 |
| O4 | H5 | 0.976941 |
| O7 | H8 | 0.974269 |
| O7 | B9 | 1.394394 |
| B9 | O11 | 1.363858 |
| B9 | O10 | 1.372453 |
| O10 | H29 | 0.973879 |
| O11 | H30 | 0.989666 |
| C12 | C14 | 1.433452 |
| C12 | C13 | 1.400401 |
| C13 | H24 | 1.102418 |
| C13 | C17 | 1.430211 |
| C14 | H22 | 1.101557 |
| C14 | C15 | 1.387051 |
| C15 | H23 | 1.102565 |
| C15 | C16 | 1.425931 |
| C16 | C21 | 1.425199 |
| C16 | C17 | 1.441384 |
| C17 | C18 | 1.426082 |
| C18 | H27 | 1.101712 |
| C18 | C19 | 1.387508 |
| C19 | C20 | 1.421503 |
| C19 | H28 | 1.100835 |
| C20 | C21 | 1.387678 |
| C20 | H25 | 1.100657 |
| C21 | H26 | 1.101601 |
| P31 | C58 | 1.886436 |
| P31 | C32 | 1.922023 |
| P31 | C45 | 1.926642 |
| C32 | C37 | 1.543255 |
| C32 | C33 | 1.537617 |
| C32 | C41 | 1.541301 |
| C33 | H35 | 1.105438 |
| C33 | H34 | 1.111719 |
| C33 | H36 | 1.106672 |
| C37 | H39 | 1.106263 |
| C37 | H38 | 1.111118 |
| C37 | H40 | 1.108103 |
| C41 | H44 | 1.105522 |
| C41 | H43 | 1.110751 |
| C41 | H42 | 1.107340 |
| C45 | C46 | 1.537423 |
| C45 | C50 | 1.538619 |
| C45 | C54 | 1.542993 |
| C46 | H48 | 1.106830 |
| C46 | H47 | 1.106043 |
| C46 | H49 | 1.111465 |
| C50 | H52 | 1.110676 |
| C50 | H51 | 1.106944 |
| C50 | H53 | 1.106059 |
| C54 | H56 | 1.106714 |
| C54 | H55 | 1.106902 |
| C54 | H57 | 1.111211 |
| C58 | C72 | 1.546651 |
| C58 | C60 | 1.541916 |
| C58 | H59 | 1.114084 |
| C60 | H71 | 1.111616 |
| C60 | H61 | 1.104746 |
| C60 | C62 | 1.537843 |
| C62 | C65 | 1.533147 |
| C62 | H64 | 1.110739 |
| C62 | H63 | 1.113538 |
| C65 | H69 | 1.110588 |
| C65 | C66 | 1.533109 |
| C65 | H70 | 1.113862 |
| C66 | H68 | 1.110551 |
| C66 | H67 | 1.112711 |
| C66 | C72 | 1.534495 |
| C72 | H74 | 1.110524 |
| C72 | H73 | 1.105904 |
Solvation input
| CPCM Dielectric | -0.01389447Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.51992813 | Eh |
| Nuclear Repulsion | 4173.68189825 | Eh |
| Electronic Energy | -5979.20182639 | Eh |
| One Electron Energy | -10834.46994913 | Eh |
| Two Electron Energy | 4855.26812274 | Eh |
| Potential Energy | -3525.89052319 | Eh |
| Kinetic Energy | 1720.37059505 | Eh |
| Virial Ratio | 2.04949476 | |
| MP2 Energy | -1808.35290891 | Eh |
| Dispersion correction | -0.064580403 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.07183 | -58.37125 | 1.70058 |
| y | 10.91283 | -10.10216 | 0.81067 |
| z | -6.95511 | 7.89093 | 0.93583 |
| μ [Debye] | 5.34680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.51992813 | Eh |
| CPCM Dielectric | -0.01389447 | Eh |
| Nuclear Repulsion | 4173.68189825 | Eh |
| MP2 Energy | -1808.35290891 | Eh |
| Dispersion correction | -0.064580403 | Eh |
Report data
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