GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-53-ts-ref/3t-tbujohnphos-53-ts-ref-orcasp 3t-tbujohnphos-53-ts-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3780 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H37O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.024003 |
| Pd1 | P20 | 2.240346 |
| Pd1 | O4 | 2.025018 |
| Pd1 | O6 | 2.226079 |
| O2 | H3 | 0.977740 |
| O4 | H5 | 0.978935 |
| O6 | C7 | 1.436576 |
| O6 | C17 | 1.432872 |
| C7 | H9 | 1.111398 |
| C7 | H8 | 1.115440 |
| C7 | C10 | 1.520318 |
| C10 | H16 | 1.117971 |
| C10 | H15 | 1.109185 |
| C10 | O11 | 1.423811 |
| O11 | C12 | 1.421169 |
| C12 | H14 | 1.117579 |
| C12 | H13 | 1.109345 |
| C12 | C17 | 1.522134 |
| C17 | H19 | 1.109414 |
| C17 | H18 | 1.116036 |
| P20 | C55 | 1.927633 |
| P20 | C34 | 1.860634 |
| P20 | C21 | 1.942390 |
| C21 | C26 | 1.540055 |
| C21 | C30 | 1.544378 |
| C21 | C22 | 1.538126 |
| C22 | H23 | 1.106709 |
| C22 | H24 | 1.110748 |
| C22 | H25 | 1.106374 |
| C26 | H27 | 1.106826 |
| C26 | H28 | 1.111173 |
| C26 | H29 | 1.110115 |
| C30 | H31 | 1.111173 |
| C30 | H32 | 1.106968 |
| C30 | H33 | 1.107548 |
| C34 | C35 | 1.415308 |
| C34 | C43 | 1.427603 |
| C35 | H36 | 1.096276 |
| C35 | C37 | 1.398984 |
| C37 | C39 | 1.400908 |
| C37 | H38 | 1.100288 |
| C39 | C41 | 1.397280 |
| C39 | H40 | 1.100500 |
| C41 | H42 | 1.100165 |
| C41 | C43 | 1.417549 |
| C43 | C44 | 1.491385 |
| C44 | C45 | 1.414574 |
| C44 | C53 | 1.413052 |
| C45 | C47 | 1.403548 |
| C45 | H46 | 1.101119 |
| C47 | H48 | 1.100628 |
| C47 | C49 | 1.403755 |
| C49 | C51 | 1.402199 |
| C49 | H50 | 1.100641 |
| C51 | C53 | 1.404266 |
| C51 | H52 | 1.099986 |
| C53 | H54 | 1.095513 |
| C55 | C60 | 1.540291 |
| C55 | C64 | 1.538786 |
| C55 | C56 | 1.538015 |
| C56 | H58 | 1.106456 |
| C56 | H57 | 1.104267 |
| C56 | H59 | 1.110934 |
| C60 | H63 | 1.111119 |
| C60 | H62 | 1.109617 |
| C60 | H61 | 1.109257 |
| C64 | H67 | 1.110636 |
| C64 | H65 | 1.106830 |
| C64 | H66 | 1.105506 |
Solvation input
| CPCM Dielectric | -0.01303015Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1702.52241312 | Eh |
| Nuclear Repulsion | 3909.51113641 | Eh |
| Electronic Energy | -5612.03354953 | Eh |
| One Electron Energy | -10167.25626025 | Eh |
| Two Electron Energy | 4555.22271072 | Eh |
| Potential Energy | -3320.12299341 | Eh |
| Kinetic Energy | 1617.60058029 | Eh |
| Virial Ratio | 2.05249864 | |
| MP2 Energy | -1705.17414352 | Eh |
| Dispersion correction | -0.062842570 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.39386 | 6.76325 | 0.36939 |
| y | -42.64835 | 42.03763 | -0.61073 |
| z | -50.93937 | 49.81659 | -1.12278 |
| μ [Debye] | 3.38171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1702.52241312 | Eh |
| CPCM Dielectric | -0.01303015 | Eh |
| Nuclear Repulsion | 3909.51113641 | Eh |
| MP2 Energy | -1705.17414352 | Eh |
| Dispersion correction | -0.062842570 | Eh |
Report data
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