GENERAL INFO
| Title: | Cyenopyrafen_CONF44_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347795 |
| 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 | C20 | 1.355912 |
| O1 | C16 | 1.374356 |
| O2 | C20 | 1.195334 |
| N3 | C27 | 1.443125 |
| N3 | N4 | 1.319009 |
| N3 | C15 | 1.357463 |
| N4 | C25 | 1.320938 |
| N5 | C29 | 1.152366 |
| C6 | C7 | 1.523899 |
| C6 | C8 | 1.534307 |
| C6 | C10 | 1.534881 |
| C6 | C9 | 1.528303 |
| C7 | C13 | 1.391393 |
| C7 | C12 | 1.395896 |
| C8 | H30 | 1.090451 |
| C8 | H32 | 1.091801 |
| C8 | H31 | 1.090752 |
| C9 | H35 | 1.091606 |
| C9 | H33 | 1.090753 |
| C9 | H34 | 1.091268 |
| C10 | H37 | 1.091284 |
| C10 | H36 | 1.090259 |
| C10 | H38 | 1.091669 |
| C11 | C21 | 1.526640 |
| C11 | C20 | 1.518365 |
| C11 | C23 | 1.532535 |
| C11 | C22 | 1.536506 |
| C12 | H39 | 1.082721 |
| C12 | C17 | 1.381933 |
| C13 | C18 | 1.387627 |
| C13 | H40 | 1.080995 |
| C14 | C18 | 1.387609 |
| C14 | C17 | 1.391413 |
| C14 | C19 | 1.481061 |
| C15 | C16 | 1.453903 |
| C15 | C24 | 1.381694 |
| C16 | C19 | 1.341988 |
| C17 | H41 | 1.082780 |
| C18 | H42 | 1.082151 |
| C19 | C29 | 1.424341 |
| C21 | H43 | 1.089908 |
| C21 | H44 | 1.091029 |
| C21 | H45 | 1.090417 |
| C22 | H48 | 1.091044 |
| C22 | H47 | 1.091812 |
| C22 | H46 | 1.089104 |
| C23 | H51 | 1.090803 |
| C23 | H50 | 1.091179 |
| C23 | H49 | 1.088911 |
| C24 | C26 | 1.489301 |
| C24 | C25 | 1.406132 |
| C25 | C28 | 1.488437 |
| C26 | H52 | 1.088881 |
| C26 | H53 | 1.092267 |
| C26 | H54 | 1.091324 |
| C27 | H57 | 1.088958 |
| C27 | H55 | 1.086110 |
| C27 | H56 | 1.086284 |
| C28 | H60 | 1.088019 |
| C28 | H59 | 1.091389 |
| C28 | H58 | 1.091586 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02176817 | Eh |
| Nuclear Repulsion | 2871.44451907 | Eh |
| Electronic Energy | -4119.46628723 | Eh |
| One Electron Energy | -7401.67230206 | Eh |
| Two Electron Energy | 3282.20601483 | Eh |
| Potential Energy | -2490.46824840 | Eh |
| Kinetic Energy | 1242.44648024 | Eh |
| Virial Ratio | 2.00448735 | |
| Dispersion correction | -0.035718282 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.28102 | -25.61064 | 1.67038 |
| y | -17.71489 | 16.13915 | -1.57574 |
| z | 9.79704 | -8.66084 | 1.13619 |
| μ [Debye] | 6.51220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02176817 | Eh |
| Final Single Point Energy | -1248.05748645 | |
| Nuclear Repulsion | 2871.44451907 | Eh |
| Dispersion correction | -0.035718282 | Eh |
Report data
This HTML file
