GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-23-ts-c5-c6/3t-tbujohnphos-23-ts-c5-c6-orcasp 3t-tbujohnphos-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3814 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 2.028501 |
| Pd1 | O2 | 2.129447 |
| Pd1 | C10 | 2.199595 |
| Pd1 | P31 | 2.288381 |
| O2 | H3 | 0.984723 |
| O2 | B4 | 1.537047 |
| B4 | O5 | 1.424490 |
| B4 | O7 | 1.536428 |
| B4 | O6 | 1.453119 |
| O5 | H29 | 0.971709 |
| O6 | H30 | 0.972982 |
| O7 | H9 | 0.980780 |
| H8 | C10 | 1.344755 |
| C10 | C11 | 1.405661 |
| C10 | C12 | 1.435356 |
| C11 | C15 | 1.422687 |
| C11 | H22 | 1.102233 |
| C12 | H20 | 1.095688 |
| C12 | C13 | 1.384433 |
| C13 | H21 | 1.101793 |
| C13 | C14 | 1.426702 |
| C14 | C19 | 1.424541 |
| C14 | C15 | 1.444026 |
| C15 | C16 | 1.427412 |
| C16 | C17 | 1.386326 |
| C16 | H25 | 1.101284 |
| C17 | H26 | 1.100533 |
| C17 | C18 | 1.422335 |
| C18 | C19 | 1.387872 |
| C18 | H23 | 1.100767 |
| C19 | H24 | 1.101358 |
| O27 | H28 | 0.987998 |
| P31 | C66 | 1.942620 |
| P31 | C32 | 1.866982 |
| P31 | C53 | 1.958485 |
| C32 | C41 | 1.433239 |
| C32 | C33 | 1.416010 |
| C33 | H34 | 1.094713 |
| C33 | C35 | 1.397839 |
| C35 | H36 | 1.100193 |
| C35 | C37 | 1.399587 |
| C37 | C38 | 1.395958 |
| C37 | H40 | 1.100392 |
| C38 | C41 | 1.421156 |
| C38 | H39 | 1.099439 |
| C41 | C42 | 1.495926 |
| C42 | C43 | 1.409569 |
| C42 | C51 | 1.419646 |
| C43 | H44 | 1.092305 |
| C43 | C45 | 1.404718 |
| C45 | C47 | 1.402923 |
| C45 | H46 | 1.097218 |
| C47 | C48 | 1.405836 |
| C47 | H50 | 1.100602 |
| C48 | H49 | 1.100315 |
| C48 | C51 | 1.399262 |
| C51 | H52 | 1.100440 |
| C53 | C62 | 1.545668 |
| C53 | C54 | 1.536453 |
| C53 | C58 | 1.541733 |
| C54 | H56 | 1.110379 |
| C54 | H57 | 1.101017 |
| C54 | H55 | 1.106419 |
| C58 | H59 | 1.106427 |
| C58 | H61 | 1.104326 |
| C58 | H60 | 1.110537 |
| C62 | H63 | 1.106770 |
| C62 | H64 | 1.105586 |
| C62 | H65 | 1.110821 |
| C66 | C75 | 1.538519 |
| C66 | C67 | 1.537630 |
| C66 | C71 | 1.540902 |
| C67 | H68 | 1.107449 |
| C67 | H69 | 1.110593 |
| C67 | H70 | 1.108060 |
| C71 | H73 | 1.111057 |
| C71 | H72 | 1.106984 |
| C71 | H74 | 1.105634 |
| C75 | H76 | 1.110830 |
| C75 | H77 | 1.106770 |
| C75 | H78 | 1.103655 |
Solvation input
| CPCM Dielectric | -0.01723708Eh |
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 | -2032.25555993 | Eh |
| Nuclear Repulsion | 5342.12275950 | Eh |
| Electronic Energy | -7374.37831943 | Eh |
| One Electron Energy | -13473.37959359 | Eh |
| Two Electron Energy | 6099.00127416 | Eh |
| Potential Energy | -3978.27406583 | Eh |
| Kinetic Energy | 1946.01850590 | Eh |
| Virial Ratio | 2.04431461 | |
| MP2 Energy | -2035.48245236 | Eh |
| Dispersion correction | -0.078154112 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.61030 | 45.04726 | -1.56304 |
| y | -5.28197 | 5.71753 | 0.43557 |
| z | -86.66915 | 83.47640 | -3.19275 |
| μ [Debye] | 9.10321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.25555993 | Eh |
| CPCM Dielectric | -0.01723708 | Eh |
| Nuclear Repulsion | 5342.1227595 | Eh |
| MP2 Energy | -2035.48245236 | Eh |
| Dispersion correction | -0.078154112 | Eh |
Report data
This HTML file
