GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-17-ts-t2-t3 9a-cbujohnphos-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/654 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.007315 |
| Pd1 | O2 | 2.009579 |
| Pd1 | P31 | 2.396670 |
| O2 | H3 | 0.978367 |
| O4 | H6 | 0.981696 |
| O4 | H5 | 0.983079 |
| O7 | H8 | 0.994774 |
| O7 | B9 | 1.381879 |
| B9 | O11 | 1.375260 |
| B9 | O10 | 1.378609 |
| O10 | H29 | 0.974770 |
| O11 | H30 | 0.974169 |
| C12 | C14 | 1.431195 |
| C12 | C13 | 1.394299 |
| C13 | H24 | 1.102355 |
| C13 | C17 | 1.429138 |
| C14 | H22 | 1.100757 |
| C14 | C15 | 1.388701 |
| C15 | C16 | 1.426477 |
| C15 | H23 | 1.102272 |
| C16 | C17 | 1.442869 |
| C16 | C21 | 1.425805 |
| C17 | C18 | 1.426412 |
| C18 | H27 | 1.101860 |
| C18 | C19 | 1.387157 |
| C19 | H28 | 1.100776 |
| C19 | C20 | 1.421718 |
| C20 | H25 | 1.100563 |
| C20 | C21 | 1.387389 |
| C21 | H26 | 1.101577 |
| P31 | C53 | 1.858944 |
| P31 | C64 | 1.853707 |
| P31 | C32 | 1.849718 |
| C32 | C33 | 1.423911 |
| C32 | C51 | 1.412418 |
| C33 | C45 | 1.412613 |
| C33 | C34 | 1.492954 |
| C34 | C43 | 1.412669 |
| C34 | C35 | 1.412204 |
| C35 | C37 | 1.402840 |
| C35 | H36 | 1.101048 |
| C37 | H38 | 1.100338 |
| C37 | C39 | 1.405897 |
| C39 | H40 | 1.100848 |
| C39 | C41 | 1.405826 |
| C41 | C43 | 1.406039 |
| C41 | H42 | 1.100355 |
| C43 | H44 | 1.102092 |
| C45 | H46 | 1.100767 |
| C45 | C47 | 1.400330 |
| C47 | H48 | 1.100526 |
| C47 | C49 | 1.401582 |
| C49 | C51 | 1.401566 |
| C49 | H50 | 1.100501 |
| C51 | H52 | 1.098841 |
| C53 | C54 | 1.553154 |
| C53 | H63 | 1.108934 |
| C53 | C60 | 1.550572 |
| C54 | H55 | 1.109397 |
| C54 | H59 | 1.108395 |
| C54 | C56 | 1.552014 |
| C56 | H58 | 1.108617 |
| C56 | H57 | 1.108412 |
| C56 | C60 | 1.550438 |
| C60 | H61 | 1.107120 |
| C60 | H62 | 1.107865 |
| C64 | H74 | 1.110502 |
| C64 | C71 | 1.555957 |
| C64 | C65 | 1.558141 |
| C65 | H70 | 1.109486 |
| C65 | C67 | 1.549264 |
| C65 | H66 | 1.111282 |
| C67 | C71 | 1.550838 |
| C67 | H69 | 1.109141 |
| C67 | H68 | 1.108564 |
| C71 | H72 | 1.110502 |
| C71 | H73 | 1.108160 |
Solvation input
| CPCM Dielectric | -0.01615354Eh |
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 | -2029.88782680 | Eh |
| Nuclear Repulsion | 5059.80790162 | Eh |
| Electronic Energy | -7089.69572842 | Eh |
| One Electron Energy | -12906.42359583 | Eh |
| Two Electron Energy | 5816.72786741 | Eh |
| Potential Energy | -3973.76425944 | Eh |
| Kinetic Energy | 1943.87643265 | Eh |
| Virial Ratio | 2.04424736 | |
| MP2 Energy | -2033.06147009 | Eh |
| Dispersion correction | -0.071629812 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.08317 | -34.48588 | 1.59728 |
| y | 17.37952 | -17.19262 | 0.18690 |
| z | 19.46113 | -18.61419 | 0.84694 |
| μ [Debye] | 4.61990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2029.8878268 | Eh |
| CPCM Dielectric | -0.01615354 | Eh |
| Nuclear Repulsion | 5059.80790162 | Eh |
| MP2 Energy | -2033.06147009 | Eh |
| Dispersion correction | -0.071629812 | Eh |
Report data
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