GENERAL INFO
| Title: | /3f-pcy2tbu/3f-pcy2tbu-99-lig/3f-pcy2tbu-99-lig-orcasp 3f-pcy2tbu-99-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4722 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C16H31P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C36 | 1.936187 |
| P1 | C19 | 1.898841 |
| P1 | C2 | 1.895361 |
| C2 | C16 | 1.542223 |
| C2 | H15 | 1.113404 |
| C2 | C3 | 1.543182 |
| C3 | C4 | 1.535436 |
| C3 | H14 | 1.113621 |
| C3 | H13 | 1.107679 |
| C4 | H6 | 1.113613 |
| C4 | H5 | 1.110627 |
| C4 | C7 | 1.531794 |
| C7 | H8 | 1.110451 |
| C7 | C10 | 1.531801 |
| C7 | H9 | 1.113431 |
| C10 | C16 | 1.535713 |
| C10 | H12 | 1.110600 |
| C10 | H11 | 1.113606 |
| C16 | H17 | 1.113665 |
| C16 | H18 | 1.107821 |
| C19 | C20 | 1.538482 |
| C19 | H32 | 1.111987 |
| C19 | C33 | 1.544716 |
| C20 | H22 | 1.111944 |
| C20 | C23 | 1.537347 |
| C20 | H21 | 1.108870 |
| C23 | H25 | 1.113768 |
| C23 | H24 | 1.110824 |
| C23 | C26 | 1.533532 |
| C26 | H31 | 1.110470 |
| C26 | H27 | 1.113845 |
| C26 | C28 | 1.533738 |
| C28 | H30 | 1.110605 |
| C28 | C33 | 1.535152 |
| C28 | H29 | 1.113819 |
| C33 | H34 | 1.111695 |
| C33 | H35 | 1.109833 |
| C36 | C37 | 1.543906 |
| C36 | C45 | 1.536081 |
| C36 | C41 | 1.539379 |
| C37 | H38 | 1.106939 |
| C37 | H40 | 1.112090 |
| C37 | H39 | 1.108450 |
| C41 | H44 | 1.108114 |
| C41 | H42 | 1.110385 |
| C41 | H43 | 1.111321 |
| C45 | H48 | 1.107714 |
| C45 | H47 | 1.112391 |
| C45 | H46 | 1.107434 |
Solvation input
| CPCM Dielectric | -0.00465316Eh |
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 | -967.32190680 | Eh |
| Nuclear Repulsion | 1498.30189608 | Eh |
| Electronic Energy | -2465.62380289 | Eh |
| One Electron Energy | -4297.07349075 | Eh |
| Two Electron Energy | 1831.44968787 | Eh |
| Potential Energy | -1931.33104100 | Eh |
| Kinetic Energy | 964.00913420 | Eh |
| Virial Ratio | 2.00343645 | |
| MP2 Energy | -968.6716117 | Eh |
| Dispersion correction | -0.032556171 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.44428 | -3.97472 | 0.46957 |
| y | -1.21402 | 1.11412 | -0.09990 |
| z | 3.60894 | -3.12166 | 0.48728 |
| μ [Debye] | 1.73870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -967.3219068 | Eh |
| CPCM Dielectric | -0.00465316 | Eh |
| Nuclear Repulsion | 1498.30189608 | Eh |
| MP2 Energy | -968.6716117 | Eh |
| Dispersion correction | -0.032556171 | Eh |
Report data
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