GENERAL INFO
| Title: | Cyenopyrafen_CONF34_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347798 |
| 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 | 1.356521 |
| O1 | C16 | 1.372715 |
| O2 | C20 | 1.194728 |
| N3 | C27 | 1.442514 |
| N3 | N4 | 1.319199 |
| N3 | C15 | 1.356455 |
| N4 | C25 | 1.320778 |
| N5 | C29 | 1.152489 |
| C6 | C9 | 1.534938 |
| C6 | C7 | 1.523595 |
| C6 | C8 | 1.534016 |
| C6 | C10 | 1.528192 |
| C7 | C12 | 1.396432 |
| C7 | C13 | 1.390649 |
| C8 | H31 | 1.090706 |
| C8 | H30 | 1.091708 |
| C8 | H32 | 1.090275 |
| C9 | H34 | 1.090583 |
| C9 | H33 | 1.091759 |
| C9 | H35 | 1.091223 |
| C10 | H37 | 1.091259 |
| C10 | H36 | 1.090765 |
| C10 | H38 | 1.091273 |
| C11 | C22 | 1.527542 |
| C11 | C20 | 1.517646 |
| C11 | C21 | 1.530219 |
| C11 | C23 | 1.538065 |
| C12 | C17 | 1.381622 |
| C12 | H39 | 1.082923 |
| C13 | H40 | 1.080866 |
| C13 | C18 | 1.387733 |
| C14 | C18 | 1.387391 |
| C14 | C17 | 1.392326 |
| C14 | C19 | 1.480831 |
| C15 | C16 | 1.454207 |
| C15 | C24 | 1.381927 |
| C16 | C19 | 1.343043 |
| C17 | H41 | 1.081856 |
| C18 | H42 | 1.083014 |
| C19 | C29 | 1.424270 |
| C21 | H44 | 1.090966 |
| C21 | H43 | 1.088489 |
| C21 | H45 | 1.090723 |
| C22 | H48 | 1.090922 |
| C22 | H46 | 1.089504 |
| C22 | H47 | 1.090833 |
| C23 | H51 | 1.091721 |
| C23 | H49 | 1.089665 |
| C23 | H50 | 1.091057 |
| C24 | C26 | 1.489439 |
| C24 | C25 | 1.406220 |
| C25 | C28 | 1.488512 |
| C26 | H54 | 1.088764 |
| C26 | H52 | 1.092307 |
| C26 | H53 | 1.091057 |
| C27 | H55 | 1.088797 |
| C27 | H56 | 1.085997 |
| C27 | H57 | 1.086229 |
| C28 | H59 | 1.091409 |
| C28 | H60 | 1.087974 |
| C28 | H58 | 1.091618 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02221299 | Eh |
| Nuclear Repulsion | 2866.61860449 | Eh |
| Electronic Energy | -4114.64081748 | Eh |
| One Electron Energy | -7392.00697214 | Eh |
| Two Electron Energy | 3277.36615466 | Eh |
| Potential Energy | -2490.47350822 | Eh |
| Kinetic Energy | 1242.45129522 | Eh |
| Virial Ratio | 2.00448381 | |
| Dispersion correction | -0.035518318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.39158 | -25.61073 | 1.78085 |
| y | -17.45406 | 15.94951 | -1.50455 |
| z | 11.22906 | -10.02199 | 1.20707 |
| μ [Debye] | 6.67293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02221299 | Eh |
| Final Single Point Energy | -1248.05773131 | |
| Nuclear Repulsion | 2866.61860449 | Eh |
| Dispersion correction | -0.035518318 | Eh |
Report data
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