GENERAL INFO
| Title: | DIAFENTHIURON_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285645 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C23H33N2OS |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C18 | 1.739698 |
| S1 | H60 | 1.341967 |
| O2 | C22 | 1.390094 |
| O2 | C13 | 1.348218 |
| N3 | C7 | 1.439286 |
| N3 | C18 | 1.319503 |
| N3 | H32 | 1.006753 |
| N4 | C10 | 1.491321 |
| N4 | C18 | 1.321966 |
| N4 | H45 | 1.007040 |
| C5 | C8 | 1.517702 |
| C5 | C7 | 1.403617 |
| C5 | C11 | 1.381082 |
| C6 | C9 | 1.517619 |
| C6 | C7 | 1.397418 |
| C6 | C12 | 1.387327 |
| C8 | C14 | 1.532776 |
| C8 | C15 | 1.526002 |
| C8 | H28 | 1.093371 |
| C9 | C17 | 1.532582 |
| C9 | C16 | 1.526530 |
| C9 | H29 | 1.093093 |
| C10 | C19 | 1.530060 |
| C10 | C21 | 1.530016 |
| C10 | C20 | 1.527928 |
| C11 | C13 | 1.392486 |
| C11 | H30 | 1.080709 |
| C12 | C13 | 1.388882 |
| C12 | H31 | 1.079703 |
| C14 | H33 | 1.092213 |
| C14 | H35 | 1.090948 |
| C14 | H34 | 1.090320 |
| C15 | H36 | 1.090470 |
| C15 | H38 | 1.090341 |
| C15 | H37 | 1.089903 |
| C16 | H39 | 1.090531 |
| C16 | H41 | 1.090435 |
| C16 | H40 | 1.089907 |
| C17 | H42 | 1.092216 |
| C17 | H44 | 1.091024 |
| C17 | H43 | 1.090348 |
| C19 | H46 | 1.090377 |
| C19 | H47 | 1.089716 |
| C19 | H48 | 1.089234 |
| C20 | H51 | 1.091301 |
| C20 | H49 | 1.091286 |
| C20 | H50 | 1.088181 |
| C21 | H52 | 1.090388 |
| C21 | H54 | 1.089711 |
| C21 | H53 | 1.089231 |
| C22 | C24 | 1.383036 |
| C22 | C23 | 1.382833 |
| C23 | C25 | 1.386956 |
| C23 | H55 | 1.082192 |
| C24 | C26 | 1.386859 |
| C24 | H56 | 1.082221 |
| C25 | C27 | 1.387207 |
| C25 | H57 | 1.082145 |
| C26 | C27 | 1.387339 |
| C26 | H58 | 1.082152 |
| C27 | H59 | 1.081890 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1479.15135761 | Eh |
| Nuclear Repulsion | 2748.08460666 | Eh |
| Electronic Energy | -4227.23596427 | Eh |
| One Electron Energy | -7454.80264215 | Eh |
| Two Electron Energy | 3227.56667788 | Eh |
| Potential Energy | -2952.56183606 | Eh |
| Kinetic Energy | 1473.41047846 | Eh |
| Virial Ratio | 2.00389632 | |
| Dispersion correction | -0.035376683 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.95975 | -24.12397 | 3.83577 |
| y | -6.11800 | 5.16949 | -0.94851 |
| z | -13.47453 | 13.53821 | 0.06368 |
| μ [Debye] | 10.04473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1479.15135761 | Eh |
| Final Single Point Energy | -1479.18682533 | |
| Nuclear Repulsion | 2748.08460666 | Eh |
| Zero point vibrational energy | 0.52199667 | Eh |
| Dispersion correction | -0.035376683 | Eh |
| Total enthalpy | -1478.63441403 | Eh |
| Final Gibbs free energy | -1478.72030342 | Eh |
Report data
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