GENERAL INFO
| Title: | Cyenopyrafen_CONF77_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347782 |
| 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 | 1.357741 |
| O1 | C16 | 1.373432 |
| O2 | C20 | 1.194479 |
| N3 | C27 | 1.443332 |
| N3 | N4 | 1.319014 |
| N3 | C15 | 1.357853 |
| N4 | C25 | 1.321029 |
| N5 | C29 | 1.152358 |
| C6 | C7 | 1.524009 |
| C6 | C8 | 1.534379 |
| C6 | C10 | 1.534804 |
| C6 | C9 | 1.528343 |
| C7 | C12 | 1.390995 |
| C7 | C13 | 1.396114 |
| C8 | H31 | 1.090230 |
| C8 | H30 | 1.091773 |
| C8 | H32 | 1.090665 |
| C9 | H35 | 1.091509 |
| C9 | H33 | 1.090776 |
| C9 | H34 | 1.091269 |
| C10 | H37 | 1.091028 |
| C10 | H36 | 1.090300 |
| C10 | H38 | 1.091722 |
| C11 | C23 | 1.528667 |
| C11 | C20 | 1.518164 |
| C11 | C22 | 1.536323 |
| C11 | C21 | 1.529624 |
| C12 | C17 | 1.388158 |
| C12 | H39 | 1.081083 |
| C13 | H40 | 1.082724 |
| C13 | C18 | 1.381231 |
| C14 | C17 | 1.387441 |
| C14 | C18 | 1.392004 |
| C14 | C19 | 1.480090 |
| C15 | C16 | 1.454056 |
| C15 | C24 | 1.381777 |
| C16 | C19 | 1.342373 |
| C17 | H41 | 1.081913 |
| C18 | H42 | 1.082761 |
| C19 | C29 | 1.425078 |
| C21 | H43 | 1.090782 |
| C21 | H44 | 1.091100 |
| C21 | H45 | 1.088490 |
| C22 | H48 | 1.090043 |
| C22 | H47 | 1.090984 |
| C22 | H46 | 1.090947 |
| C23 | H51 | 1.090714 |
| C23 | H49 | 1.090897 |
| C23 | H50 | 1.089376 |
| C24 | C26 | 1.489298 |
| C24 | C25 | 1.406036 |
| C25 | C28 | 1.488385 |
| C26 | H53 | 1.088679 |
| C26 | H54 | 1.092110 |
| C26 | H52 | 1.091179 |
| C27 | H57 | 1.086343 |
| C27 | H55 | 1.088939 |
| C27 | H56 | 1.086422 |
| C28 | H60 | 1.091356 |
| C28 | H58 | 1.087999 |
| C28 | H59 | 1.091586 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02195374 | Eh |
| Nuclear Repulsion | 2862.06474969 | Eh |
| Electronic Energy | -4110.08670343 | Eh |
| One Electron Energy | -7382.96015422 | Eh |
| Two Electron Energy | 3272.87345079 | Eh |
| Potential Energy | -2490.46810148 | Eh |
| Kinetic Energy | 1242.44614774 | Eh |
| Virial Ratio | 2.00448776 | |
| Dispersion correction | -0.034915304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.83147 | -24.31390 | 1.51758 |
| y | -17.91449 | 16.27135 | -1.64314 |
| z | 9.41003 | -8.27432 | 1.13571 |
| μ [Debye] | 6.37620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02195374 | Eh |
| Final Single Point Energy | -1248.05686904 | |
| Nuclear Repulsion | 2862.06474969 | Eh |
| Dispersion correction | -0.034915304 | Eh |
Report data
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