GENERAL INFO
| Title: | 4_H-_at_phos_mecn_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305263 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C22H45N3P |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.452438 |
| C1 | H27 | 1.090659 |
| C1 | H28 | 1.090128 |
| C1 | H29 | 1.086292 |
| N2 | C3 | 1.452904 |
| N2 | C4 | 1.334321 |
| C3 | H30 | 1.090514 |
| C3 | H31 | 1.090204 |
| C3 | H32 | 1.086281 |
| C4 | N5 | 1.346918 |
| C4 | N24 | 1.336333 |
| N5 | C23 | 1.416906 |
| N5 | C6 | 1.415851 |
| C6 | C7 | 1.332245 |
| C6 | H33 | 1.080159 |
| C7 | C8 | 1.476751 |
| C7 | H34 | 1.083367 |
| C8 | C22 | 1.477388 |
| C8 | H35 | 1.094863 |
| P9 | C18 | 1.858176 |
| P9 | C14 | 1.850730 |
| P9 | C10 | 1.850071 |
| P9 | H36 | 1.482309 |
| C10 | C11 | 1.522025 |
| C10 | H37 | 1.094169 |
| C10 | H38 | 1.090734 |
| C11 | C12 | 1.527324 |
| C11 | H39 | 1.095018 |
| C11 | H40 | 1.092250 |
| C12 | C13 | 1.523084 |
| C12 | H42 | 1.094439 |
| C12 | H41 | 1.093131 |
| C13 | H45 | 1.091801 |
| C13 | H44 | 1.090726 |
| C13 | H43 | 1.090477 |
| C14 | C15 | 1.526589 |
| C14 | H46 | 1.094687 |
| C14 | H47 | 1.089399 |
| C15 | C16 | 1.526073 |
| C15 | H49 | 1.094748 |
| C15 | H48 | 1.094563 |
| C16 | C17 | 1.522819 |
| C16 | H51 | 1.094168 |
| C16 | H50 | 1.093233 |
| C17 | H53 | 1.092110 |
| C17 | H52 | 1.090572 |
| C17 | H54 | 1.090352 |
| C18 | C19 | 1.519630 |
| C18 | H56 | 1.093328 |
| C18 | H55 | 1.091094 |
| C19 | C20 | 1.522837 |
| C19 | H57 | 1.094765 |
| C19 | H58 | 1.094528 |
| C20 | C21 | 1.521187 |
| C20 | H60 | 1.094400 |
| C20 | H59 | 1.094101 |
| C21 | H63 | 1.091571 |
| C21 | H61 | 1.091566 |
| C21 | H62 | 1.090404 |
| C22 | C23 | 1.332770 |
| C22 | H64 | 1.082715 |
| C23 | H65 | 1.078716 |
| N24 | C25 | 1.452586 |
| N24 | C26 | 1.452007 |
| C25 | H68 | 1.090720 |
| C25 | H66 | 1.090702 |
| C25 | H67 | 1.086407 |
| C26 | H71 | 1.090813 |
| C26 | H69 | 1.090201 |
| C26 | H70 | 1.086526 |
Solvation input
| CPCM Dielectric | -0.07397441Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| N | 1.8600 |
| P | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1367.36257553 | Eh |
| Nuclear Repulsion | 2816.00383505 | Eh |
| Electronic Energy | -4183.36641058 | Eh |
| One Electron Energy | -7438.47048236 | Eh |
| Two Electron Energy | 3255.10407178 | Eh |
| Potential Energy | -2731.54040562 | Eh |
| Kinetic Energy | 1364.17783009 | Eh |
| Virial Ratio | 2.00233455 | |
| MP2 Energy | -1369.77635782 | Eh |
| Dispersion correction | -0.055116036 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.93521 | 20.83624 | 5.90102 |
| y | 1.32628 | -0.94109 | 0.38519 |
| z | 5.91754 | -5.35134 | 0.56620 |
| μ [Debye] | 15.09987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1367.36257553 | Eh |
| Final Single Point Energy | -1369.83147386 | |
| CPCM Dielectric | -0.07397441 | Eh |
| Nuclear Repulsion | 2816.00383505 | Eh |
| MP2 Energy | -1369.77635782 | Eh |
| Dispersion correction | -0.055116036 | Eh |
Report data
This HTML file
