GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-99-lig/3k-phjohnphos-99-lig-orcasp 3k-phjohnphos-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4372 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H19P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C2 | 1.850474 |
| P1 | C34 | 1.852808 |
| P1 | C13 | 1.864622 |
| C2 | C3 | 1.409896 |
| C2 | C11 | 1.413865 |
| C3 | H10 | 1.099893 |
| C3 | C4 | 1.404216 |
| C4 | H5 | 1.101052 |
| C4 | C6 | 1.403302 |
| C6 | C8 | 1.404793 |
| C6 | H7 | 1.100665 |
| C8 | H9 | 1.100911 |
| C8 | C11 | 1.401996 |
| C11 | H12 | 1.102333 |
| C13 | C32 | 1.408658 |
| C13 | C14 | 1.425259 |
| C14 | C26 | 1.408944 |
| C14 | C15 | 1.491909 |
| C15 | C16 | 1.411613 |
| C15 | C24 | 1.410875 |
| C16 | C18 | 1.402488 |
| C16 | H17 | 1.099711 |
| C18 | H19 | 1.100782 |
| C18 | C20 | 1.403901 |
| C20 | C22 | 1.403812 |
| C20 | H21 | 1.100709 |
| C22 | C24 | 1.401805 |
| C22 | H23 | 1.100607 |
| C24 | H25 | 1.100388 |
| C26 | H27 | 1.101055 |
| C26 | C28 | 1.402758 |
| C28 | H29 | 1.100568 |
| C28 | C30 | 1.401675 |
| C30 | C32 | 1.403800 |
| C30 | H31 | 1.100858 |
| C32 | H33 | 1.100065 |
| C34 | C35 | 1.411304 |
| C34 | C43 | 1.408449 |
| C35 | H36 | 1.101136 |
| C35 | C37 | 1.402043 |
| C37 | C39 | 1.405396 |
| C37 | H38 | 1.101093 |
| C39 | H40 | 1.100857 |
| C39 | C41 | 1.403096 |
| C41 | H42 | 1.100750 |
| C41 | C43 | 1.403731 |
| C43 | H44 | 1.101191 |
Solvation input
| CPCM Dielectric | -0.01146782Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1264.17536977 | Eh |
| Nuclear Repulsion | 2188.39183276 | Eh |
| Electronic Energy | -3452.56720253 | Eh |
| One Electron Energy | -6074.47677719 | Eh |
| Two Electron Energy | 2621.90957466 | Eh |
| Potential Energy | -2523.80033683 | Eh |
| Kinetic Energy | 1259.62496706 | Eh |
| Virial Ratio | 2.00361251 | |
| MP2 Energy | -1265.9445075 | Eh |
| Dispersion correction | -0.040928734 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.34525 | -1.36663 | -0.02138 |
| y | -1.87880 | 1.72420 | -0.15460 |
| z | 4.72648 | -4.09735 | 0.62913 |
| μ [Debye] | 1.64761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1264.17536977 | Eh |
| CPCM Dielectric | -0.01146782 | Eh |
| Nuclear Repulsion | 2188.39183276 | Eh |
| MP2 Energy | -1265.9445075 | Eh |
| Dispersion correction | -0.040928734 | Eh |
Report data
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