GENERAL INFO
| Title: | /3k-tbujohnphos/3k-tbujohnphos-84-lig 3k-tbujohnphos-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/990 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C20H27P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C23 | 1.927302 |
| P1 | C36 | 1.930415 |
| P1 | C16 | 1.865890 |
| H2 | C3 | 1.099352 |
| C3 | C10 | 1.411928 |
| C3 | C4 | 1.400765 |
| C4 | H17 | 1.100702 |
| C4 | C5 | 1.404947 |
| C5 | C7 | 1.402822 |
| C5 | H6 | 1.100700 |
| C7 | C8 | 1.403466 |
| C7 | H18 | 1.100788 |
| C8 | H9 | 1.101087 |
| C8 | C10 | 1.410948 |
| C10 | C11 | 1.492510 |
| C11 | C16 | 1.426574 |
| C11 | C12 | 1.414254 |
| C12 | H19 | 1.100788 |
| C12 | C13 | 1.399417 |
| C13 | C14 | 1.402452 |
| C13 | H20 | 1.100706 |
| C14 | C15 | 1.401312 |
| C14 | H21 | 1.100785 |
| C15 | H22 | 1.097928 |
| C15 | C16 | 1.413531 |
| C23 | C24 | 1.533937 |
| C23 | C32 | 1.538546 |
| C23 | C28 | 1.542607 |
| C24 | H25 | 1.112473 |
| C24 | H27 | 1.105872 |
| C24 | H26 | 1.107355 |
| C28 | H31 | 1.108453 |
| C28 | H30 | 1.108513 |
| C28 | H29 | 1.111708 |
| C32 | H33 | 1.111503 |
| C32 | H35 | 1.109336 |
| C32 | H34 | 1.108140 |
| C36 | C37 | 1.545058 |
| C36 | C41 | 1.540571 |
| C36 | C45 | 1.535804 |
| C37 | H38 | 1.111795 |
| C37 | H39 | 1.108248 |
| C37 | H40 | 1.107339 |
| C41 | H42 | 1.111519 |
| C41 | H44 | 1.106765 |
| C41 | H43 | 1.110251 |
| C45 | H47 | 1.107258 |
| C45 | H48 | 1.106688 |
| C45 | H46 | 1.112430 |
Solvation input
| CPCM Dielectric | -0.00888004Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| H | 1.2000 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1116.91377390 | Eh |
| Nuclear Repulsion | 1887.36182770 | Eh |
| Electronic Energy | -3004.27560161 | Eh |
| One Electron Energy | -5274.99121855 | Eh |
| Two Electron Energy | 2270.71561695 | Eh |
| Potential Energy | -2229.85054653 | Eh |
| Kinetic Energy | 1112.93677263 | Eh |
| Virial Ratio | 2.00357343 | |
| MP2 Energy | -1118.49355526 | Eh |
| Dispersion correction | -0.038481843 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.34460 | -19.89628 | 0.44832 |
| y | -3.84302 | 4.22907 | 0.38605 |
| z | -3.03390 | 3.04997 | 0.01607 |
| μ [Debye] | 1.50435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1116.9137739 | Eh |
| CPCM Dielectric | -0.00888004 | Eh |
| Nuclear Repulsion | 1887.3618277 | Eh |
| MP2 Energy | -1118.49355526 | Eh |
| Dispersion correction | -0.038481843 | Eh |
Report data
This HTML file
