GENERAL INFO
| Title: | /3a-pph3/3a-pph3-99-lig/3a-pph3-99-lig-orcasp 3a-pph3-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5152 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H15P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C10 | 1.412346 |
| C1 | P12 | 1.852317 |
| C1 | C2 | 1.409966 |
| C2 | C3 | 1.404169 |
| C2 | H9 | 1.100432 |
| C3 | C4 | 1.403620 |
| C3 | H8 | 1.101043 |
| C4 | H7 | 1.100709 |
| C4 | C5 | 1.404895 |
| C5 | H6 | 1.100901 |
| C5 | C10 | 1.401994 |
| C10 | H11 | 1.102129 |
| P12 | C13 | 1.852269 |
| P12 | C24 | 1.852183 |
| C13 | C14 | 1.412304 |
| C13 | C22 | 1.409976 |
| C14 | C16 | 1.402084 |
| C14 | H15 | 1.102130 |
| C16 | H17 | 1.100894 |
| C16 | C18 | 1.404850 |
| C18 | H19 | 1.100702 |
| C18 | C20 | 1.403657 |
| C20 | C22 | 1.404095 |
| C20 | H21 | 1.101032 |
| C22 | H23 | 1.100416 |
| C24 | C25 | 1.409924 |
| C24 | C33 | 1.412431 |
| C25 | H32 | 1.100413 |
| C25 | C26 | 1.404203 |
| C26 | C27 | 1.403575 |
| C26 | H31 | 1.101039 |
| C27 | C28 | 1.404920 |
| C27 | H30 | 1.100709 |
| C28 | H29 | 1.100896 |
| C28 | C33 | 1.401959 |
| C33 | H34 | 1.102144 |
Solvation input
| CPCM Dielectric | -0.00914021Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1033.84397081 | Eh |
| Nuclear Repulsion | 1402.51947719 | Eh |
| Electronic Energy | -2436.36344800 | Eh |
| One Electron Energy | -4196.29189509 | Eh |
| Two Electron Energy | 1759.92844709 | Eh |
| Potential Energy | -2064.15513352 | Eh |
| Kinetic Energy | 1030.31116271 | Eh |
| Virial Ratio | 2.00342887 | |
| MP2 Energy | -1035.18786635 | Eh |
| Dispersion correction | -0.028695302 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00171 | 0.00146 | 0.00317 |
| y | -0.00747 | 0.00749 | 0.00002 |
| z | -6.14601 | 5.42467 | -0.72134 |
| μ [Debye] | 1.83352 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1033.84397081 | Eh |
| CPCM Dielectric | -0.00914021 | Eh |
| Nuclear Repulsion | 1402.51947719 | Eh |
| MP2 Energy | -1035.18786635 | Eh |
| Dispersion correction | -0.028695302 | Eh |
Report data
This HTML file
