GENERAL INFO
| Title: | Cyenopyrafen_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347805 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H31N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C16 | 1.374598 |
| O1 | C20 | 1.360202 |
| O2 | C20 | 1.193032 |
| N3 | C27 | 1.439539 |
| N3 | N4 | 1.321477 |
| N3 | C15 | 1.358134 |
| N4 | C25 | 1.319894 |
| N5 | C29 | 1.152425 |
| C6 | C8 | 1.534205 |
| C6 | C7 | 1.524329 |
| C6 | C10 | 1.534810 |
| C6 | C9 | 1.528565 |
| C7 | C13 | 1.391399 |
| C7 | C12 | 1.396148 |
| C8 | H32 | 1.090767 |
| C8 | H30 | 1.091796 |
| C8 | H31 | 1.090306 |
| C9 | H35 | 1.091476 |
| C9 | H33 | 1.090786 |
| C9 | H34 | 1.091176 |
| C10 | H38 | 1.091716 |
| C10 | H37 | 1.091187 |
| C10 | H36 | 1.090274 |
| C11 | C23 | 1.526844 |
| C11 | C20 | 1.518442 |
| C11 | C22 | 1.533144 |
| C11 | C21 | 1.535707 |
| C12 | H39 | 1.082763 |
| C12 | C17 | 1.381981 |
| C13 | C18 | 1.388142 |
| C13 | H40 | 1.080963 |
| C14 | C18 | 1.387328 |
| C14 | C17 | 1.391361 |
| C14 | C19 | 1.482089 |
| C15 | C16 | 1.449176 |
| C15 | C24 | 1.381742 |
| C16 | C19 | 1.342487 |
| C17 | H41 | 1.082481 |
| C18 | H42 | 1.082305 |
| C19 | C29 | 1.423407 |
| C21 | H43 | 1.091112 |
| C21 | H45 | 1.088938 |
| C21 | H44 | 1.091677 |
| C22 | H46 | 1.090837 |
| C22 | H48 | 1.088957 |
| C22 | H47 | 1.091269 |
| C23 | H49 | 1.090977 |
| C23 | H51 | 1.090008 |
| C23 | H50 | 1.090412 |
| C24 | C25 | 1.409255 |
| C24 | C26 | 1.486747 |
| C25 | C28 | 1.488271 |
| C26 | H52 | 1.090393 |
| C26 | H54 | 1.091381 |
| C26 | H53 | 1.089833 |
| C27 | H56 | 1.090354 |
| C27 | H57 | 1.088282 |
| C27 | H55 | 1.085625 |
| C28 | H59 | 1.090897 |
| C28 | H58 | 1.091531 |
| C28 | H60 | 1.088006 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02114225 | Eh |
| Nuclear Repulsion | 2881.15761602 | Eh |
| Electronic Energy | -4129.17875827 | Eh |
| One Electron Energy | -7421.19679985 | Eh |
| Two Electron Energy | 3292.01804158 | Eh |
| Potential Energy | -2490.47441769 | Eh |
| Kinetic Energy | 1242.45327544 | Eh |
| Virial Ratio | 2.00448135 | |
| Dispersion correction | -0.036247984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.89560 | -26.29653 | 1.59907 |
| y | -16.35848 | 14.56026 | -1.79823 |
| z | -5.61933 | 5.78574 | 0.16641 |
| μ [Debye] | 6.13113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02114225 | Eh |
| Final Single Point Energy | -1248.05739023 | |
| Nuclear Repulsion | 2881.15761602 | Eh |
| Dispersion correction | -0.036247984 | Eh |
Report data
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