GENERAL INFO
| Title: | Cyenopyrafen_CONF75_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347783 |
| 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 | 1.359964 |
| O1 | C16 | 1.371024 |
| O2 | C20 | 1.193972 |
| N3 | C15 | 1.356323 |
| N3 | C27 | 1.442591 |
| N3 | N4 | 1.319389 |
| N4 | C25 | 1.321061 |
| N5 | C29 | 1.152206 |
| C6 | C7 | 1.523698 |
| C6 | C9 | 1.533974 |
| C6 | C8 | 1.534928 |
| C6 | C10 | 1.528428 |
| C7 | C12 | 1.390713 |
| C7 | C13 | 1.396090 |
| C8 | H32 | 1.090903 |
| C8 | H30 | 1.090325 |
| C8 | H31 | 1.091721 |
| C9 | H34 | 1.090357 |
| C9 | H33 | 1.091794 |
| C9 | H35 | 1.090709 |
| C10 | H38 | 1.090795 |
| C10 | H36 | 1.091481 |
| C10 | H37 | 1.091272 |
| C11 | C21 | 1.526529 |
| C11 | C20 | 1.515620 |
| C11 | C22 | 1.535620 |
| C11 | C23 | 1.533027 |
| C12 | C17 | 1.387281 |
| C12 | H39 | 1.080910 |
| C13 | H40 | 1.082743 |
| C13 | C18 | 1.381336 |
| C14 | C17 | 1.388276 |
| C14 | C18 | 1.393026 |
| C14 | C19 | 1.478841 |
| C15 | C16 | 1.454976 |
| C15 | C24 | 1.382115 |
| C16 | C19 | 1.343215 |
| C17 | H41 | 1.081262 |
| C18 | H42 | 1.083012 |
| C19 | C29 | 1.425895 |
| C21 | H44 | 1.090040 |
| C21 | H43 | 1.090748 |
| C21 | H45 | 1.089033 |
| C22 | H46 | 1.090828 |
| C22 | H48 | 1.089854 |
| C22 | H47 | 1.090920 |
| C23 | H50 | 1.089054 |
| C23 | H49 | 1.090865 |
| C23 | H51 | 1.091054 |
| C24 | C26 | 1.489597 |
| C24 | C25 | 1.406131 |
| C25 | C28 | 1.488582 |
| C26 | H54 | 1.092663 |
| C26 | H52 | 1.091325 |
| C26 | H53 | 1.089044 |
| C27 | H55 | 1.088763 |
| C27 | H57 | 1.086481 |
| C27 | H56 | 1.086313 |
| C28 | H58 | 1.088071 |
| C28 | H59 | 1.091735 |
| C28 | H60 | 1.091308 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02341584 | Eh |
| Nuclear Repulsion | 2849.53700114 | Eh |
| Electronic Energy | -4097.56041698 | Eh |
| One Electron Energy | -7357.90474899 | Eh |
| Two Electron Energy | 3260.34433201 | Eh |
| Potential Energy | -2490.47228936 | Eh |
| Kinetic Energy | 1242.44887353 | Eh |
| Virial Ratio | 2.00448674 | |
| Dispersion correction | -0.034697110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.01680 | -23.44462 | 1.57217 |
| y | -16.33301 | 14.79442 | -1.53858 |
| z | 11.41081 | -10.13505 | 1.27576 |
| μ [Debye] | 6.46364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02341584 | Eh |
| Final Single Point Energy | -1248.05811295 | |
| Nuclear Repulsion | 2849.53700114 | Eh |
| Dispersion correction | -0.034697110 | Eh |
Report data
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