GENERAL INFO
| Title: | /9b-cptjohnphos/9b-cptjohnphos-84-lig 9b-cptjohnphos-84-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/585 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H27P |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C16 | 1.869724 |
| P1 | C37 | 1.894696 |
| P1 | C2 | 1.874595 |
| C2 | H12 | 1.110239 |
| C2 | C3 | 1.561734 |
| C2 | C13 | 1.558890 |
| C3 | H4 | 1.110305 |
| C3 | C5 | 1.538651 |
| C3 | H11 | 1.109469 |
| C5 | C7 | 1.533231 |
| C5 | H6 | 1.108734 |
| C5 | H10 | 1.111442 |
| C7 | C13 | 1.538114 |
| C7 | H9 | 1.108950 |
| C7 | H8 | 1.112106 |
| C13 | H14 | 1.107989 |
| C13 | H15 | 1.113240 |
| C16 | C17 | 1.412361 |
| C16 | C25 | 1.428150 |
| C17 | H24 | 1.098763 |
| C17 | C18 | 1.402870 |
| C18 | C20 | 1.400461 |
| C18 | H19 | 1.100815 |
| C20 | C22 | 1.400896 |
| C20 | H21 | 1.100548 |
| C22 | H23 | 1.100769 |
| C22 | C25 | 1.411979 |
| C25 | C26 | 1.491537 |
| C26 | C27 | 1.412662 |
| C26 | C35 | 1.412629 |
| C27 | H28 | 1.098622 |
| C27 | C29 | 1.401779 |
| C29 | C31 | 1.404485 |
| C29 | H30 | 1.100664 |
| C31 | C33 | 1.403496 |
| C31 | H32 | 1.100631 |
| C33 | H34 | 1.100734 |
| C33 | C35 | 1.402610 |
| C35 | H36 | 1.100883 |
| C37 | C48 | 1.550678 |
| C37 | H38 | 1.109383 |
| C37 | C39 | 1.562257 |
| C39 | H41 | 1.107042 |
| C39 | C42 | 1.543892 |
| C39 | H40 | 1.108171 |
| C42 | C43 | 1.535783 |
| C42 | H47 | 1.108928 |
| C42 | H46 | 1.111510 |
| C43 | H44 | 1.108984 |
| C43 | H45 | 1.110588 |
| C43 | C48 | 1.535210 |
| C48 | H50 | 1.108962 |
| C48 | H49 | 1.111895 |
Solvation input
| CPCM Dielectric | -0.00795155Eh |
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 | -1192.91548610 | Eh |
| Nuclear Repulsion | 2121.91681897 | Eh |
| Electronic Energy | -3314.83230506 | Eh |
| One Electron Energy | -5845.67160736 | Eh |
| Two Electron Energy | 2530.83930230 | Eh |
| Potential Energy | -2381.57124167 | Eh |
| Kinetic Energy | 1188.65575557 | Eh |
| Virial Ratio | 2.00358365 | |
| MP2 Energy | -1194.62229191 | Eh |
| Dispersion correction | -0.040687064 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.57389 | -13.28851 | 0.28538 |
| y | 4.95406 | -5.04602 | -0.09196 |
| z | 4.95729 | -4.48726 | 0.47002 |
| μ [Debye] | 1.41709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1192.9154861 | Eh |
| CPCM Dielectric | -0.00795155 | Eh |
| Nuclear Repulsion | 2121.91681897 | Eh |
| MP2 Energy | -1194.62229191 | Eh |
| Dispersion correction | -0.040687064 | Eh |
Report data
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