GENERAL INFO
| Title: | DIAFENTHIURON_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285643 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C23H33N2OS |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C18 | 1.672705 |
| O2 | C22 | 1.471319 |
| O2 | C13 | 1.459379 |
| O2 | H60 | 0.966872 |
| N3 | C7 | 1.420689 |
| N3 | C18 | 1.359828 |
| N3 | H32 | 1.003226 |
| N4 | C10 | 1.475729 |
| N4 | C18 | 1.342238 |
| N4 | H45 | 1.005868 |
| C5 | C8 | 1.513767 |
| C5 | C7 | 1.401179 |
| C5 | C11 | 1.389887 |
| C6 | C9 | 1.513392 |
| C6 | C7 | 1.398890 |
| C6 | C12 | 1.392162 |
| C8 | C14 | 1.532248 |
| C8 | C15 | 1.525360 |
| C8 | H28 | 1.090116 |
| C9 | C17 | 1.530596 |
| C9 | C16 | 1.528682 |
| C9 | H29 | 1.088937 |
| C10 | C19 | 1.533106 |
| C10 | C21 | 1.532587 |
| C10 | C20 | 1.529307 |
| C11 | C13 | 1.370948 |
| C11 | H30 | 1.082917 |
| C12 | C13 | 1.365564 |
| C12 | H31 | 1.081509 |
| C14 | H35 | 1.092048 |
| C14 | H33 | 1.091009 |
| C14 | H34 | 1.089988 |
| C15 | H36 | 1.092719 |
| C15 | H38 | 1.090569 |
| C15 | H37 | 1.089428 |
| C16 | H39 | 1.092241 |
| C16 | H41 | 1.089975 |
| C16 | H40 | 1.089906 |
| C17 | H44 | 1.092169 |
| C17 | H42 | 1.091191 |
| C17 | H43 | 1.090011 |
| C19 | H46 | 1.090938 |
| C19 | H48 | 1.089940 |
| C19 | H47 | 1.089877 |
| C20 | H49 | 1.091093 |
| C20 | H51 | 1.091036 |
| C20 | H50 | 1.088785 |
| C21 | H52 | 1.090523 |
| C21 | H53 | 1.089955 |
| C21 | H54 | 1.089849 |
| C22 | C23 | 1.373952 |
| C22 | C24 | 1.373826 |
| C23 | C25 | 1.387459 |
| C23 | H55 | 1.081775 |
| C24 | C26 | 1.388090 |
| C24 | H56 | 1.081811 |
| C25 | C27 | 1.387475 |
| C25 | H57 | 1.081346 |
| C26 | C27 | 1.387320 |
| C26 | H58 | 1.081352 |
| C27 | H59 | 1.081590 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1479.07424433 | Eh |
| Nuclear Repulsion | 2766.25931058 | Eh |
| Electronic Energy | -4245.33355491 | Eh |
| One Electron Energy | -7492.18751245 | Eh |
| Two Electron Energy | 3246.85395754 | Eh |
| Potential Energy | -2952.47763174 | Eh |
| Kinetic Energy | 1473.40338741 | Eh |
| Virial Ratio | 2.00384881 | |
| Dispersion correction | -0.035296904 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.72872 | -30.58934 | -2.86062 |
| y | -1.59532 | 2.12863 | 0.53331 |
| z | -9.34720 | 7.40780 | -1.93940 |
| μ [Debye] | 8.88860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1479.07424433 | Eh |
| Nuclear Repulsion | 2766.25931058 | Eh |
| Zero point vibrational energy | 0.52391004 | Eh |
| Dispersion correction | -0.035296904 | Eh |
Report data
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