GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn20-ts-t3-t4/3t-tbujohnphos-6cn20-ts-t3-t4-orcasp 3t_tbujohnphos_6cn20_ts_t3_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5340 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H36NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.932217 |
| Pd1 | O2 | 1.997325 |
| Pd1 | C7 | 2.221102 |
| Pd1 | O4 | 2.126116 |
| Pd1 | P23 | 2.325591 |
| O2 | H3 | 0.977754 |
| O4 | H5 | 1.313698 |
| O4 | H6 | 0.982739 |
| H5 | C7 | 1.357633 |
| C7 | C9 | 1.435094 |
| C7 | C8 | 1.398388 |
| C8 | H19 | 1.100253 |
| C8 | C12 | 1.423600 |
| C9 | C10 | 1.384980 |
| C9 | H17 | 1.101648 |
| C10 | C11 | 1.428537 |
| C10 | H18 | 1.101464 |
| C11 | C16 | 1.420209 |
| C11 | C12 | 1.444022 |
| C12 | C13 | 1.427222 |
| C13 | H21 | 1.101075 |
| C13 | C14 | 1.382320 |
| C14 | H22 | 1.099016 |
| C14 | C15 | 1.432730 |
| C15 | C71 | 1.433899 |
| C15 | C16 | 1.398534 |
| C16 | H20 | 1.100022 |
| P23 | C24 | 1.862601 |
| P23 | C45 | 1.919457 |
| P23 | C58 | 1.936859 |
| C24 | C25 | 1.426699 |
| C24 | C43 | 1.415632 |
| C25 | C37 | 1.417311 |
| C25 | C26 | 1.489859 |
| C26 | C27 | 1.415268 |
| C26 | C35 | 1.412070 |
| C27 | H28 | 1.101084 |
| C27 | C29 | 1.404394 |
| C29 | C31 | 1.404061 |
| C29 | H30 | 1.100423 |
| C31 | H32 | 1.100679 |
| C31 | C33 | 1.403293 |
| C33 | C35 | 1.403992 |
| C33 | H34 | 1.100207 |
| C35 | H36 | 1.095860 |
| C37 | C39 | 1.397179 |
| C37 | H38 | 1.100211 |
| C39 | C41 | 1.400993 |
| C39 | H40 | 1.100433 |
| C41 | H42 | 1.100294 |
| C41 | C43 | 1.399072 |
| C43 | H44 | 1.095589 |
| C45 | C54 | 1.540498 |
| C45 | C50 | 1.537254 |
| C45 | C46 | 1.541279 |
| C46 | H48 | 1.109714 |
| C46 | H49 | 1.110887 |
| C46 | H47 | 1.107844 |
| C50 | H53 | 1.110993 |
| C50 | H51 | 1.105272 |
| C50 | H52 | 1.106729 |
| C54 | H56 | 1.107613 |
| C54 | H57 | 1.110979 |
| C54 | H55 | 1.109094 |
| C58 | C59 | 1.537412 |
| C58 | C63 | 1.540808 |
| C58 | C67 | 1.544174 |
| C59 | H61 | 1.106096 |
| C59 | H62 | 1.110945 |
| C59 | H60 | 1.106473 |
| C63 | H66 | 1.109356 |
| C63 | H65 | 1.110954 |
| C63 | H64 | 1.107043 |
| C67 | H68 | 1.110897 |
| C67 | H70 | 1.107994 |
| C67 | H69 | 1.106224 |
| C71 | N72 | 1.174537 |
Solvation input
| CPCM Dielectric | -0.01924627Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1872.35029537 | Eh |
| Nuclear Repulsion | 4516.90617884 | Eh |
| Electronic Energy | -6389.25647421 | Eh |
| One Electron Energy | -11599.47726980 | Eh |
| Two Electron Energy | 5210.22079559 | Eh |
| Potential Energy | -3658.78338996 | Eh |
| Kinetic Energy | 1786.43309459 | Eh |
| Virial Ratio | 2.04809427 | |
| MP2 Energy | -1875.33926505 | Eh |
| Dispersion correction | -0.070821700 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.43060 | -29.38850 | 4.04210 |
| y | 5.05800 | -4.62005 | 0.43794 |
| z | -12.75919 | 13.54245 | 0.78326 |
| μ [Debye] | 10.52436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.35029537 | Eh |
| CPCM Dielectric | -0.01924627 | Eh |
| Nuclear Repulsion | 4516.90617884 | Eh |
| MP2 Energy | -1875.33926505 | Eh |
| Dispersion correction | -0.070821700 | Eh |
Report data
This HTML file
