GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-99-lig/9e-pcbu3-99-lig-orcasp 9e-pcbu3-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2934 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H21P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C13 | 1.866665 |
| P1 | C24 | 1.866550 |
| P1 | C2 | 1.866641 |
| C2 | H9 | 1.112486 |
| C2 | C10 | 1.556364 |
| C2 | C3 | 1.556346 |
| C3 | C5 | 1.550561 |
| C3 | H8 | 1.110188 |
| C3 | H4 | 1.108463 |
| C5 | H6 | 1.109110 |
| C5 | C10 | 1.550550 |
| C5 | H7 | 1.108888 |
| C10 | H12 | 1.110186 |
| C10 | H11 | 1.108459 |
| C13 | C21 | 1.556384 |
| C13 | H20 | 1.112531 |
| C13 | C14 | 1.556354 |
| C14 | C17 | 1.550533 |
| C14 | H16 | 1.110194 |
| C14 | H15 | 1.108462 |
| C17 | H18 | 1.109102 |
| C17 | H19 | 1.108897 |
| C17 | C21 | 1.550513 |
| C21 | H22 | 1.108456 |
| C21 | H23 | 1.110204 |
| C24 | H34 | 1.112515 |
| C24 | C25 | 1.556378 |
| C24 | C31 | 1.556375 |
| C25 | C27 | 1.550507 |
| C25 | H26 | 1.110194 |
| C25 | H30 | 1.108459 |
| C27 | H29 | 1.109099 |
| C27 | H28 | 1.108898 |
| C27 | C31 | 1.550527 |
| C31 | H32 | 1.110192 |
| C31 | H33 | 1.108457 |
Solvation input
| CPCM Dielectric | -0.00374648Eh |
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 | -809.33808468 | Eh |
| Nuclear Repulsion | 938.16820737 | Eh |
| Electronic Energy | -1747.50629205 | Eh |
| One Electron Energy | -2968.44144353 | Eh |
| Two Electron Energy | 1220.93515148 | Eh |
| Potential Energy | -1616.15671532 | Eh |
| Kinetic Energy | 806.81863063 | Eh |
| Virial Ratio | 2.00312270 | |
| MP2 Energy | -810.3452734 | Eh |
| Dispersion correction | -0.020923744 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00019 | 0.00110 | 0.00091 |
| y | -0.00240 | 0.00367 | 0.00127 |
| z | 2.96319 | -2.28017 | 0.68302 |
| μ [Debye] | 1.73611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -809.33808468 | Eh |
| CPCM Dielectric | -0.00374648 | Eh |
| Nuclear Repulsion | 938.16820737 | Eh |
| MP2 Energy | -810.3452734 | Eh |
| Dispersion correction | -0.020923744 | Eh |
Report data
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