GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn09-c3/3t-tbujohnphos-6cn09-c3-orcasp 3t_tbujohnphos_6cn09_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5362 |
| 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 | O2 | 2.268135 |
| Pd1 | P23 | 2.307676 |
| Pd1 | C7 | 1.974552 |
| Pd1 | O4 | 2.057859 |
| O2 | H3 | 0.981052 |
| O2 | H6 | 1.039494 |
| O4 | H5 | 0.975883 |
| C7 | C9 | 1.432925 |
| C7 | C8 | 1.394174 |
| C8 | C12 | 1.425557 |
| C8 | H19 | 1.100448 |
| C9 | H17 | 1.099486 |
| C9 | C10 | 1.385898 |
| C10 | C11 | 1.426981 |
| C10 | H18 | 1.101701 |
| C11 | C16 | 1.418740 |
| C11 | C12 | 1.442622 |
| C12 | C13 | 1.427564 |
| C13 | C14 | 1.382740 |
| C13 | H21 | 1.101416 |
| C14 | H22 | 1.099231 |
| C14 | C15 | 1.432583 |
| C15 | C16 | 1.399389 |
| C15 | C71 | 1.432935 |
| C16 | H20 | 1.100227 |
| P23 | C24 | 1.870837 |
| P23 | C45 | 1.945073 |
| P23 | C58 | 1.929012 |
| C24 | C25 | 1.415747 |
| C24 | C33 | 1.428289 |
| C25 | H26 | 1.095122 |
| C25 | C27 | 1.398876 |
| C27 | C29 | 1.400610 |
| C27 | H28 | 1.100264 |
| C29 | H32 | 1.100373 |
| C29 | C30 | 1.396794 |
| C30 | C33 | 1.418138 |
| C30 | H31 | 1.100141 |
| C33 | C34 | 1.491253 |
| C34 | C43 | 1.416770 |
| C34 | C35 | 1.411745 |
| C35 | C37 | 1.404888 |
| C35 | H36 | 1.096442 |
| C37 | C39 | 1.401821 |
| C37 | H38 | 1.100359 |
| C39 | H40 | 1.100157 |
| C39 | C41 | 1.403976 |
| C41 | C43 | 1.404236 |
| C41 | H42 | 1.100419 |
| C43 | H44 | 1.101466 |
| C45 | C50 | 1.537759 |
| C45 | C54 | 1.544250 |
| C45 | C46 | 1.540401 |
| C46 | H49 | 1.107839 |
| C46 | H48 | 1.110757 |
| C46 | H47 | 1.106941 |
| C50 | H52 | 1.110821 |
| C50 | H51 | 1.106134 |
| C50 | H53 | 1.106409 |
| C54 | H56 | 1.109462 |
| C54 | H55 | 1.110759 |
| C54 | H57 | 1.106989 |
| C58 | C63 | 1.538785 |
| C58 | C59 | 1.538712 |
| C58 | C67 | 1.538344 |
| C59 | H61 | 1.110454 |
| C59 | H60 | 1.104247 |
| C59 | H62 | 1.109048 |
| C63 | H64 | 1.104806 |
| C63 | H65 | 1.110430 |
| C63 | H66 | 1.107209 |
| C67 | H70 | 1.104279 |
| C67 | H69 | 1.106112 |
| C67 | H68 | 1.110798 |
| C71 | N72 | 1.174992 |
Solvation input
| CPCM Dielectric | -0.02166753Eh |
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 | -1872.40103645 | Eh |
| Nuclear Repulsion | 4587.77856408 | Eh |
| Electronic Energy | -6460.17960053 | Eh |
| One Electron Energy | -11740.50373064 | Eh |
| Two Electron Energy | 5280.32413011 | Eh |
| Potential Energy | -3658.88849858 | Eh |
| Kinetic Energy | 1786.48746213 | Eh |
| Virial Ratio | 2.04809078 | |
| MP2 Energy | -1875.39333155 | Eh |
| Dispersion correction | -0.073028917 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.85176 | 24.81131 | 3.95955 |
| y | 85.16343 | -83.64514 | 1.51829 |
| z | -41.69107 | 38.90254 | -2.78853 |
| μ [Debye] | 12.90051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1872.40103645 | Eh |
| CPCM Dielectric | -0.02166753 | Eh |
| Nuclear Repulsion | 4587.77856408 | Eh |
| MP2 Energy | -1875.39333155 | Eh |
| Dispersion correction | -0.073028917 | Eh |
Report data
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