GENERAL INFO
| Title: | Cyenopyrafen_CONF66_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347786 |
| 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 | 1.369961 |
| O1 | C20 | 1.361601 |
| O2 | C20 | 1.193311 |
| N3 | C15 | 1.355614 |
| N3 | N4 | 1.319505 |
| N3 | C27 | 1.441994 |
| N4 | C25 | 1.320791 |
| N5 | C29 | 1.152128 |
| C6 | C7 | 1.523894 |
| C6 | C10 | 1.534702 |
| C6 | C9 | 1.528489 |
| C6 | C8 | 1.534549 |
| C7 | C12 | 1.390676 |
| C7 | C13 | 1.395775 |
| C8 | H31 | 1.091744 |
| C8 | H30 | 1.090842 |
| C8 | H32 | 1.090599 |
| C9 | H33 | 1.090797 |
| C9 | H35 | 1.091254 |
| C9 | H34 | 1.091271 |
| C10 | H37 | 1.090692 |
| C10 | H38 | 1.091762 |
| C10 | H36 | 1.090326 |
| C11 | C21 | 1.526820 |
| C11 | C20 | 1.515712 |
| C11 | C22 | 1.535520 |
| C11 | C23 | 1.532979 |
| C12 | H39 | 1.080782 |
| C12 | C17 | 1.386103 |
| C13 | H40 | 1.083003 |
| C13 | C18 | 1.382155 |
| C14 | C17 | 1.390366 |
| C14 | C18 | 1.394145 |
| C14 | C19 | 1.477462 |
| C15 | C16 | 1.457169 |
| C15 | C24 | 1.381704 |
| C16 | C19 | 1.344686 |
| C17 | H41 | 1.082975 |
| C18 | H42 | 1.080171 |
| C19 | C29 | 1.427919 |
| C21 | H45 | 1.089889 |
| C21 | H44 | 1.090667 |
| C21 | H43 | 1.089071 |
| C22 | H46 | 1.090978 |
| C22 | H48 | 1.089641 |
| C22 | H47 | 1.090852 |
| C23 | H50 | 1.090808 |
| C23 | H51 | 1.089194 |
| C23 | H49 | 1.090888 |
| C24 | C26 | 1.489630 |
| C24 | C25 | 1.406518 |
| C25 | C28 | 1.488596 |
| C26 | H53 | 1.092240 |
| C26 | H54 | 1.090996 |
| C26 | H52 | 1.088959 |
| C27 | H55 | 1.088876 |
| C27 | H57 | 1.086412 |
| C27 | H56 | 1.085828 |
| C28 | H58 | 1.087973 |
| C28 | H59 | 1.091681 |
| C28 | H60 | 1.091283 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02365708 | Eh |
| Nuclear Repulsion | 2838.95842838 | Eh |
| Electronic Energy | -4086.98208545 | Eh |
| One Electron Energy | -7336.76217367 | Eh |
| Two Electron Energy | 3249.78008822 | Eh |
| Potential Energy | -2490.46619422 | Eh |
| Kinetic Energy | 1242.44253714 | Eh |
| Virial Ratio | 2.00449205 | |
| Dispersion correction | -0.034377891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.52760 | -22.89447 | 1.63313 |
| y | -15.09904 | 13.58874 | -1.51030 |
| z | 12.17383 | -10.88687 | 1.28697 |
| μ [Debye] | 6.53218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02365708 | Eh |
| Final Single Point Energy | -1248.05803497 | |
| Nuclear Repulsion | 2838.95842838 | Eh |
| Dispersion correction | -0.034377891 | Eh |
Report data
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