GENERAL INFO
| Title: | /3q-adjohnphos/3q-adjohnphos-84-lig 3q-adjohnphos-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/721 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H39P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C48 | 1.917497 |
| P1 | C2 | 1.865154 |
| P1 | C23 | 1.913777 |
| C2 | C11 | 1.426408 |
| C2 | C3 | 1.413731 |
| C3 | C4 | 1.401369 |
| C3 | H10 | 1.097975 |
| C4 | H5 | 1.100789 |
| C4 | C6 | 1.402465 |
| C6 | H7 | 1.100715 |
| C6 | C8 | 1.399528 |
| C8 | H9 | 1.100786 |
| C8 | C11 | 1.414155 |
| C11 | C12 | 1.492407 |
| C12 | C13 | 1.411876 |
| C12 | C21 | 1.410935 |
| C13 | C15 | 1.400782 |
| C13 | H14 | 1.099381 |
| C15 | C17 | 1.404958 |
| C15 | H16 | 1.100706 |
| C17 | C18 | 1.402865 |
| C17 | H20 | 1.100708 |
| C18 | C21 | 1.403441 |
| C18 | H19 | 1.100801 |
| C21 | H22 | 1.101105 |
| C23 | C24 | 1.553662 |
| C23 | C42 | 1.543761 |
| C23 | C45 | 1.547978 |
| C24 | H41 | 1.110833 |
| C24 | C25 | 1.540924 |
| C24 | H40 | 1.110505 |
| C25 | C37 | 1.539851 |
| C25 | H26 | 1.111172 |
| C25 | C27 | 1.539850 |
| C27 | H28 | 1.111389 |
| C27 | C30 | 1.539626 |
| C27 | H29 | 1.111697 |
| C30 | C32 | 1.540438 |
| C30 | C42 | 1.545738 |
| C30 | H31 | 1.111342 |
| C32 | H33 | 1.111555 |
| C32 | C34 | 1.540535 |
| C32 | H36 | 1.111873 |
| C34 | C37 | 1.539773 |
| C34 | H35 | 1.111239 |
| C34 | C45 | 1.542582 |
| C37 | H38 | 1.111613 |
| C37 | H39 | 1.111300 |
| C42 | H43 | 1.109323 |
| C42 | H44 | 1.107976 |
| C45 | H46 | 1.111780 |
| C45 | H47 | 1.110242 |
| C48 | C70 | 1.551139 |
| C48 | C67 | 1.545803 |
| C48 | C49 | 1.556849 |
| C49 | C52 | 1.541426 |
| C49 | H51 | 1.109565 |
| C49 | H50 | 1.110714 |
| C52 | H53 | 1.111136 |
| C52 | C54 | 1.539785 |
| C52 | C64 | 1.539063 |
| C54 | H56 | 1.111538 |
| C54 | C57 | 1.539611 |
| C54 | H55 | 1.111641 |
| C57 | C67 | 1.545285 |
| C57 | H58 | 1.111324 |
| C57 | C59 | 1.540272 |
| C59 | C60 | 1.540760 |
| C59 | H62 | 1.111668 |
| C59 | H63 | 1.111467 |
| C60 | C70 | 1.541794 |
| C60 | H61 | 1.111125 |
| C60 | C64 | 1.539514 |
| C64 | H66 | 1.111587 |
| C64 | H65 | 1.111305 |
| C67 | H68 | 1.109396 |
| C67 | H69 | 1.108866 |
| C70 | H72 | 1.108716 |
| C70 | H71 | 1.112867 |
Solvation input
| CPCM Dielectric | -0.00895273Eh |
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 | -1579.98851379 | Eh |
| Nuclear Repulsion | 3831.82966648 | Eh |
| Electronic Energy | -5411.81818027 | Eh |
| One Electron Energy | -9779.37596256 | Eh |
| Two Electron Energy | 4367.55778229 | Eh |
| Potential Energy | -3154.02614158 | Eh |
| Kinetic Energy | 1574.03762779 | Eh |
| Virial Ratio | 2.00378065 | |
| MP2 Energy | -1582.45055461 | Eh |
| Dispersion correction | -0.064173422 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.27826 | -12.98123 | 0.29703 |
| y | -18.21687 | 17.81393 | -0.40294 |
| z | -1.89893 | 2.30589 | 0.40696 |
| μ [Debye] | 1.63981 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1579.98851379 | Eh |
| CPCM Dielectric | -0.00895273 | Eh |
| Nuclear Repulsion | 3831.82966648 | Eh |
| MP2 Energy | -1582.45055461 | Eh |
| Dispersion correction | -0.064173422 | Eh |
Report data
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