GENERAL INFO
| Title: | 4_H-_at_phos_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305268 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H45N3P |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.451811 |
| C1 | H27 | 1.091533 |
| C1 | H29 | 1.091231 |
| C1 | H28 | 1.086643 |
| N2 | C3 | 1.450244 |
| N2 | C4 | 1.346664 |
| C3 | H32 | 1.091988 |
| C3 | H31 | 1.090844 |
| C3 | H30 | 1.086896 |
| C4 | N24 | 1.345708 |
| C4 | N5 | 1.334231 |
| N5 | C6 | 1.423641 |
| N5 | C23 | 1.420754 |
| C6 | C7 | 1.337544 |
| C6 | H33 | 1.077122 |
| C7 | C8 | 1.456894 |
| C7 | H34 | 1.082734 |
| C8 | C22 | 1.457427 |
| C8 | H35 | 1.090481 |
| P9 | C10 | 1.847954 |
| P9 | C14 | 1.842357 |
| P9 | C18 | 1.842344 |
| P9 | H36 | 1.447203 |
| C10 | C11 | 1.523168 |
| C10 | H37 | 1.093275 |
| C10 | H38 | 1.090156 |
| C11 | C12 | 1.523207 |
| C11 | H39 | 1.093681 |
| C11 | H40 | 1.093563 |
| C12 | C13 | 1.520638 |
| C12 | H42 | 1.095504 |
| C12 | H41 | 1.094480 |
| C13 | H43 | 1.090667 |
| C13 | H44 | 1.090598 |
| C13 | H45 | 1.089349 |
| C14 | C15 | 1.524733 |
| C14 | H47 | 1.094213 |
| C14 | H46 | 1.091238 |
| C15 | C16 | 1.524306 |
| C15 | H49 | 1.095154 |
| C15 | H48 | 1.092576 |
| C16 | C17 | 1.521378 |
| C16 | H51 | 1.093995 |
| C16 | H50 | 1.093789 |
| C17 | H53 | 1.090754 |
| C17 | H54 | 1.090678 |
| C17 | H52 | 1.089246 |
| C18 | C19 | 1.521763 |
| C18 | H55 | 1.093706 |
| C18 | H56 | 1.089949 |
| C19 | C20 | 1.524212 |
| C19 | H58 | 1.094911 |
| C19 | H57 | 1.093226 |
| C20 | C21 | 1.520622 |
| C20 | H59 | 1.094999 |
| C20 | H60 | 1.094991 |
| C21 | H63 | 1.090568 |
| C21 | H62 | 1.090443 |
| C21 | H61 | 1.089492 |
| C22 | C23 | 1.335645 |
| C22 | H64 | 1.082851 |
| C23 | H65 | 1.079062 |
| N24 | C25 | 1.451004 |
| N24 | C26 | 1.449833 |
| C25 | H68 | 1.091522 |
| C25 | H66 | 1.090844 |
| C25 | H67 | 1.086914 |
| C26 | H71 | 1.091543 |
| C26 | H70 | 1.090816 |
| C26 | H69 | 1.086448 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1368.20425154 | Eh |
| Nuclear Repulsion | 2797.83728865 | Eh |
| Electronic Energy | -4166.04154020 | Eh |
| One Electron Energy | -7403.00167650 | Eh |
| Two Electron Energy | 3236.96013630 | Eh |
| Potential Energy | -2727.24981505 | Eh |
| Kinetic Energy | 1359.04556351 | Eh |
| Virial Ratio | 2.00673906 | |
| Dispersion correction | -0.052561915 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.40503 | 22.59176 | 3.18674 |
| y | 7.63182 | -6.53990 | 1.09192 |
| z | -4.96334 | 4.71389 | -0.24945 |
| μ [Debye] | 8.58578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1368.20425154 | Eh |
| Nuclear Repulsion | 2797.83728865 | Eh |
| Dispersion correction | -0.052561915 | Eh |
Report data
This HTML file
