GENERAL INFO
| Title: | Cyenopyrafen_CONF33_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347799 |
| 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 | 1.356313 |
| O1 | C16 | 1.373084 |
| O2 | C20 | 1.195118 |
| N3 | C15 | 1.357084 |
| N3 | C27 | 1.442623 |
| N3 | N4 | 1.319266 |
| N4 | C25 | 1.320967 |
| N5 | C29 | 1.152343 |
| C6 | C7 | 1.523980 |
| C6 | C9 | 1.528383 |
| C6 | C8 | 1.534785 |
| C6 | C10 | 1.534401 |
| C7 | C12 | 1.390827 |
| C7 | C13 | 1.396704 |
| C8 | H31 | 1.090500 |
| C8 | H30 | 1.091788 |
| C8 | H32 | 1.091347 |
| C9 | H33 | 1.090836 |
| C9 | H34 | 1.091367 |
| C9 | H35 | 1.091376 |
| C10 | H37 | 1.090254 |
| C10 | H36 | 1.091729 |
| C10 | H38 | 1.090758 |
| C11 | C22 | 1.537371 |
| C11 | C21 | 1.527589 |
| C11 | C23 | 1.530929 |
| C11 | C20 | 1.517797 |
| C12 | H39 | 1.080881 |
| C12 | C17 | 1.387628 |
| C13 | H40 | 1.082968 |
| C13 | C18 | 1.382096 |
| C14 | C17 | 1.387235 |
| C14 | C18 | 1.392081 |
| C14 | C19 | 1.481606 |
| C15 | C24 | 1.382085 |
| C15 | C16 | 1.453500 |
| C16 | C19 | 1.342520 |
| C17 | H41 | 1.082882 |
| C18 | H42 | 1.082006 |
| C19 | C29 | 1.424049 |
| C21 | H43 | 1.090667 |
| C21 | H45 | 1.090928 |
| C21 | H44 | 1.089648 |
| C22 | H47 | 1.091725 |
| C22 | H46 | 1.089482 |
| C22 | H48 | 1.091074 |
| C23 | H51 | 1.088626 |
| C23 | H49 | 1.091133 |
| C23 | H50 | 1.090747 |
| C24 | C25 | 1.406162 |
| C24 | C26 | 1.489687 |
| C25 | C28 | 1.488450 |
| C26 | H52 | 1.092131 |
| C26 | H54 | 1.088474 |
| C26 | H53 | 1.091429 |
| C27 | H55 | 1.088680 |
| C27 | H57 | 1.086284 |
| C27 | H56 | 1.086138 |
| C28 | H58 | 1.087983 |
| C28 | H60 | 1.091430 |
| C28 | H59 | 1.091620 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02217270 | Eh |
| Nuclear Repulsion | 2868.96687780 | Eh |
| Electronic Energy | -4116.98905050 | Eh |
| One Electron Energy | -7396.70598805 | Eh |
| Two Electron Energy | 3279.71693755 | Eh |
| Potential Energy | -2490.46696508 | Eh |
| Kinetic Energy | 1242.44479237 | Eh |
| Virial Ratio | 2.00448904 | |
| Dispersion correction | -0.035678435 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.24408 | -25.52824 | 1.71584 |
| y | -16.33240 | 14.93876 | -1.39364 |
| z | 13.00441 | -11.64213 | 1.36228 |
| μ [Debye] | 6.59994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.0221727 | Eh |
| Final Single Point Energy | -1248.05785114 | |
| Nuclear Repulsion | 2868.9668778 | Eh |
| Dispersion correction | -0.035678435 | Eh |
Report data
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