GENERAL INFO
| Title: | Diafenthiuron_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342984 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C23H32N2OS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C18 | 1.669109 |
| O2 | C22 | 1.367275 |
| O2 | C13 | 1.360230 |
| N3 | H32 | 1.007035 |
| N3 | C18 | 1.361245 |
| N3 | C7 | 1.417344 |
| N4 | C18 | 1.339058 |
| N4 | C10 | 1.469135 |
| N4 | H45 | 1.009857 |
| C5 | C8 | 1.517425 |
| C5 | C11 | 1.388618 |
| C5 | C7 | 1.403049 |
| C6 | C12 | 1.389441 |
| C6 | C7 | 1.402804 |
| C6 | C9 | 1.513744 |
| C8 | C14 | 1.529082 |
| C8 | H28 | 1.094283 |
| C8 | C15 | 1.529198 |
| C9 | C17 | 1.528458 |
| C9 | H29 | 1.090573 |
| C9 | C16 | 1.529484 |
| C10 | C21 | 1.528492 |
| C10 | C19 | 1.528802 |
| C10 | C20 | 1.527964 |
| C11 | H30 | 1.082982 |
| C11 | C13 | 1.388126 |
| C12 | H31 | 1.083120 |
| C12 | C13 | 1.382908 |
| C14 | H34 | 1.089297 |
| C14 | H33 | 1.090974 |
| C14 | H35 | 1.090271 |
| C15 | H37 | 1.088419 |
| C15 | H36 | 1.090678 |
| C15 | H38 | 1.091044 |
| C16 | H39 | 1.090083 |
| C16 | H40 | 1.091217 |
| C16 | H41 | 1.090723 |
| C17 | H43 | 1.091281 |
| C17 | H42 | 1.090668 |
| C17 | H44 | 1.090419 |
| C19 | H46 | 1.089111 |
| C19 | H48 | 1.092620 |
| C19 | H47 | 1.092595 |
| C20 | H50 | 1.091182 |
| C20 | H51 | 1.091400 |
| C20 | H49 | 1.087556 |
| C21 | H52 | 1.087529 |
| C21 | H53 | 1.091260 |
| C21 | H54 | 1.091215 |
| C22 | C23 | 1.385880 |
| C22 | C24 | 1.389518 |
| C23 | H55 | 1.082037 |
| C23 | C25 | 1.387169 |
| C24 | C26 | 1.385246 |
| C24 | H56 | 1.082638 |
| C25 | C27 | 1.386287 |
| C25 | H57 | 1.081928 |
| C26 | H58 | 1.082005 |
| C26 | C27 | 1.388025 |
| C27 | H59 | 1.081455 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.76786302 | Eh |
| Nuclear Repulsion | 2735.85903662 | Eh |
| Electronic Energy | -4214.62689965 | Eh |
| One Electron Energy | -7454.72573603 | Eh |
| Two Electron Energy | 3240.09883638 | Eh |
| Potential Energy | -2951.84619274 | Eh |
| Kinetic Energy | 1473.07832972 | Eh |
| Virial Ratio | 2.00386234 | |
| Dispersion correction | -0.035270736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.11707 | 19.88907 | 1.77200 |
| y | 1.68531 | -1.80145 | -0.11613 |
| z | 7.00502 | -6.16684 | 0.83818 |
| μ [Debye] | 4.99127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.76786302 | Eh |
| Final Single Point Energy | -1478.80313376 | |
| Nuclear Repulsion | 2735.85903662 | Eh |
| Dispersion correction | -0.035270736 | Eh |
Report data
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