GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-99-lig/3e-pcy3-99-lig-orcasp 3e-pcy3-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4776 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H33P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C36 | 1.900768 |
| P1 | C19 | 1.887217 |
| P1 | C2 | 1.889367 |
| C2 | H18 | 1.114990 |
| C2 | C15 | 1.541197 |
| C2 | C3 | 1.536835 |
| C3 | H4 | 1.112475 |
| C3 | C6 | 1.536951 |
| C3 | H5 | 1.110264 |
| C6 | C8 | 1.533951 |
| C6 | H7 | 1.110754 |
| C6 | H14 | 1.113623 |
| C8 | C11 | 1.533997 |
| C8 | H9 | 1.113814 |
| C8 | H10 | 1.110433 |
| C11 | H13 | 1.113453 |
| C11 | H12 | 1.110589 |
| C11 | C15 | 1.535713 |
| C15 | H17 | 1.110344 |
| C15 | H16 | 1.114291 |
| C19 | C20 | 1.540409 |
| C19 | H32 | 1.113072 |
| C19 | C33 | 1.542222 |
| C20 | H31 | 1.114211 |
| C20 | H21 | 1.109623 |
| C20 | C22 | 1.536031 |
| C22 | C25 | 1.533113 |
| C22 | H24 | 1.110647 |
| C22 | H23 | 1.113560 |
| C25 | H27 | 1.113471 |
| C25 | H26 | 1.110451 |
| C25 | C28 | 1.533117 |
| C28 | H30 | 1.110570 |
| C28 | H29 | 1.113578 |
| C28 | C33 | 1.534722 |
| C33 | H34 | 1.110091 |
| C33 | H35 | 1.113439 |
| C36 | H52 | 1.115613 |
| C36 | C37 | 1.542967 |
| C36 | C49 | 1.539009 |
| C37 | H38 | 1.113875 |
| C37 | H39 | 1.109796 |
| C37 | C40 | 1.534810 |
| C40 | C42 | 1.533769 |
| C40 | H48 | 1.113822 |
| C40 | H41 | 1.110628 |
| C42 | H43 | 1.113743 |
| C42 | C44 | 1.533584 |
| C42 | H47 | 1.110477 |
| C44 | H45 | 1.110820 |
| C44 | H46 | 1.113742 |
| C44 | C49 | 1.536927 |
| C49 | H50 | 1.112091 |
| C49 | H51 | 1.107920 |
Solvation input
| CPCM Dielectric | -0.00449846Eh |
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 | -1044.51073339 | Eh |
| Nuclear Repulsion | 1725.79363140 | Eh |
| Electronic Energy | -2770.30436479 | Eh |
| One Electron Energy | -4854.64402166 | Eh |
| Two Electron Energy | 2084.33965686 | Eh |
| Potential Energy | -2085.37925695 | Eh |
| Kinetic Energy | 1040.86852356 | Eh |
| Virial Ratio | 2.00349920 | |
| MP2 Energy | -1046.00293691 | Eh |
| Dispersion correction | -0.035160766 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.86636 | -0.90660 | -0.04023 |
| y | -0.41048 | 0.30378 | -0.10670 |
| z | -6.85271 | 6.15706 | -0.69565 |
| μ [Debye] | 1.79179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1044.51073339 | Eh |
| CPCM Dielectric | -0.00449846 | Eh |
| Nuclear Repulsion | 1725.7936314 | Eh |
| MP2 Energy | -1046.00293691 | Eh |
| Dispersion correction | -0.035160766 | Eh |
Report data
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