GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-19-t3/3t-tbujohnphos-19-t3-orcasp 3t-tbujohnphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3822 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.996752 |
| Pd1 | C7 | 2.012195 |
| Pd1 | O4 | 2.214255 |
| Pd1 | P24 | 2.448355 |
| O2 | H3 | 0.976940 |
| O4 | H6 | 0.989872 |
| O4 | H5 | 0.986999 |
| C7 | C8 | 1.399083 |
| C7 | C9 | 1.431526 |
| C8 | H19 | 1.105720 |
| C8 | C12 | 1.431219 |
| C9 | C10 | 1.386939 |
| C9 | H17 | 1.100763 |
| C10 | H18 | 1.102667 |
| C10 | C11 | 1.426730 |
| C11 | C12 | 1.442196 |
| C11 | C16 | 1.425147 |
| C12 | C13 | 1.425848 |
| C13 | H22 | 1.101863 |
| C13 | C14 | 1.387806 |
| C14 | C15 | 1.421162 |
| C14 | H23 | 1.100872 |
| C15 | H20 | 1.100626 |
| C15 | C16 | 1.387814 |
| C16 | H21 | 1.101694 |
| P24 | C25 | 1.868331 |
| P24 | C46 | 1.937599 |
| P24 | C59 | 1.922619 |
| C25 | C34 | 1.427687 |
| C25 | C26 | 1.415427 |
| C26 | H33 | 1.095645 |
| C26 | C27 | 1.399521 |
| C27 | H28 | 1.100450 |
| C27 | C29 | 1.401176 |
| C29 | C31 | 1.397462 |
| C29 | H30 | 1.100491 |
| C31 | C34 | 1.417212 |
| C31 | H32 | 1.100401 |
| C34 | C35 | 1.491141 |
| C35 | C36 | 1.417778 |
| C35 | C44 | 1.412924 |
| C36 | H37 | 1.101550 |
| C36 | C38 | 1.407219 |
| C38 | C40 | 1.404176 |
| C38 | H39 | 1.100712 |
| C40 | H41 | 1.099877 |
| C40 | C42 | 1.401881 |
| C42 | H43 | 1.099206 |
| C42 | C44 | 1.403938 |
| C44 | H45 | 1.096301 |
| C46 | C51 | 1.544170 |
| C46 | C47 | 1.540644 |
| C46 | C55 | 1.536734 |
| C47 | H49 | 1.111170 |
| C47 | H50 | 1.107191 |
| C47 | H48 | 1.107367 |
| C51 | H52 | 1.111274 |
| C51 | H54 | 1.109540 |
| C51 | H53 | 1.106242 |
| C55 | H56 | 1.111421 |
| C55 | H57 | 1.106389 |
| C55 | H58 | 1.106488 |
| C59 | C64 | 1.536085 |
| C59 | C68 | 1.540537 |
| C59 | C60 | 1.541733 |
| C60 | H61 | 1.108214 |
| C60 | H62 | 1.109995 |
| C60 | H63 | 1.111157 |
| C64 | H66 | 1.105565 |
| C64 | H67 | 1.106918 |
| C64 | H65 | 1.111277 |
| C68 | H69 | 1.107771 |
| C68 | H70 | 1.111280 |
| C68 | H71 | 1.110019 |
Solvation input
| CPCM Dielectric | -0.01536845Eh |
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 | -1780.38427189 | Eh |
| Nuclear Repulsion | 4273.67891133 | Eh |
| Electronic Energy | -6054.06318322 | Eh |
| One Electron Energy | -10992.28995085 | Eh |
| Two Electron Energy | 4938.22676763 | Eh |
| Potential Energy | -3475.24595045 | Eh |
| Kinetic Energy | 1694.86167856 | Eh |
| Virial Ratio | 2.05045993 | |
| MP2 Energy | -1783.22261954 | Eh |
| Dispersion correction | -0.069630728 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.93976 | -43.23838 | 1.70138 |
| y | 21.29124 | -19.90634 | 1.38490 |
| z | 19.24188 | -17.92128 | 1.32060 |
| μ [Debye] | 6.50851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.38427189 | Eh |
| CPCM Dielectric | -0.01536845 | Eh |
| Nuclear Repulsion | 4273.67891133 | Eh |
| MP2 Energy | -1783.22261954 | Eh |
| Dispersion correction | -0.069630728 | Eh |
Report data
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