GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-84-lig 3a-iprjohnphos-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1475 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H23P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C2 | 1.867736 |
| P1 | C23 | 1.887153 |
| P1 | C33 | 1.902546 |
| C2 | C11 | 1.426777 |
| C2 | C3 | 1.412335 |
| C3 | C4 | 1.401976 |
| C3 | H10 | 1.099804 |
| C4 | H5 | 1.100831 |
| C4 | C6 | 1.401928 |
| C6 | C8 | 1.400022 |
| C6 | H7 | 1.100652 |
| C8 | C11 | 1.413609 |
| C8 | H9 | 1.100787 |
| C11 | C12 | 1.492283 |
| C12 | C21 | 1.411723 |
| C12 | C13 | 1.412344 |
| C13 | C15 | 1.401282 |
| C13 | H14 | 1.099032 |
| C15 | C17 | 1.404585 |
| C15 | H16 | 1.100702 |
| C17 | C19 | 1.403240 |
| C17 | H18 | 1.100691 |
| C19 | H20 | 1.100776 |
| C19 | C21 | 1.402825 |
| C21 | H22 | 1.101044 |
| C23 | C24 | 1.534157 |
| C23 | C29 | 1.534531 |
| C23 | H28 | 1.112072 |
| C24 | H27 | 1.110230 |
| C24 | H26 | 1.110579 |
| C24 | H25 | 1.108355 |
| C29 | H32 | 1.108456 |
| C29 | H31 | 1.110492 |
| C29 | H30 | 1.110350 |
| C33 | H38 | 1.113522 |
| C33 | C34 | 1.528732 |
| C33 | C39 | 1.533552 |
| C34 | H37 | 1.111257 |
| C34 | H35 | 1.109415 |
| C34 | H36 | 1.108627 |
| C39 | H41 | 1.108215 |
| C39 | H42 | 1.110425 |
| C39 | H40 | 1.109533 |
Solvation input
| CPCM Dielectric | -0.00818040Eh |
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 | -1038.57389407 | Eh |
| Nuclear Repulsion | 1569.72206268 | Eh |
| Electronic Energy | -2608.29595675 | Eh |
| One Electron Energy | -4536.08334866 | Eh |
| Two Electron Energy | 1927.78739192 | Eh |
| Potential Energy | -2073.54222016 | Eh |
| Kinetic Energy | 1034.96832609 | Eh |
| Virial Ratio | 2.00348375 | |
| MP2 Energy | -1039.98700868 | Eh |
| Dispersion correction | -0.032753761 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.23219 | 13.76136 | -0.47084 |
| y | 5.28840 | -5.57768 | -0.28928 |
| z | -4.98924 | 4.73367 | -0.25557 |
| μ [Debye] | 1.54755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1038.57389407 | Eh |
| CPCM Dielectric | -0.0081804 | Eh |
| Nuclear Repulsion | 1569.72206268 | Eh |
| MP2 Energy | -1039.98700868 | Eh |
| Dispersion correction | -0.032753761 | Eh |
Report data
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