GENERAL INFO
| Title: | Diafenthiuron_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342981 |
| 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 | 1.669033 |
| O2 | C22 | 1.366940 |
| O2 | C13 | 1.359474 |
| N3 | C18 | 1.361043 |
| N3 | H32 | 1.007001 |
| N3 | C7 | 1.416828 |
| N4 | H45 | 1.009637 |
| N4 | C18 | 1.339762 |
| N4 | C10 | 1.468921 |
| C5 | C8 | 1.517224 |
| C5 | C7 | 1.402664 |
| C5 | C11 | 1.388586 |
| C6 | C12 | 1.388812 |
| C6 | C7 | 1.402537 |
| C6 | C9 | 1.513049 |
| C8 | C15 | 1.529265 |
| C8 | H28 | 1.094331 |
| C8 | C14 | 1.529076 |
| C9 | C17 | 1.528014 |
| C9 | C16 | 1.529234 |
| C9 | H29 | 1.090465 |
| C10 | C19 | 1.528414 |
| C10 | C20 | 1.528885 |
| C10 | C21 | 1.527871 |
| C11 | C13 | 1.388218 |
| C11 | H30 | 1.082961 |
| C12 | C13 | 1.383153 |
| C12 | H31 | 1.083112 |
| C14 | H33 | 1.090925 |
| C14 | H35 | 1.090338 |
| C14 | H34 | 1.089061 |
| C15 | H37 | 1.090884 |
| C15 | H36 | 1.091044 |
| C15 | H38 | 1.088436 |
| C16 | H40 | 1.090043 |
| C16 | H39 | 1.090800 |
| C16 | H41 | 1.091271 |
| C17 | H44 | 1.090570 |
| C17 | H43 | 1.090473 |
| C17 | H42 | 1.091169 |
| C19 | H48 | 1.091334 |
| C19 | H46 | 1.091149 |
| C19 | H47 | 1.087589 |
| C20 | H51 | 1.089150 |
| C20 | H49 | 1.092688 |
| C20 | H50 | 1.092616 |
| C21 | H53 | 1.091378 |
| C21 | H52 | 1.091096 |
| C21 | H54 | 1.087505 |
| C22 | C24 | 1.386270 |
| C22 | C23 | 1.389629 |
| C23 | H55 | 1.082663 |
| C23 | C25 | 1.385556 |
| C24 | C26 | 1.387183 |
| C24 | H56 | 1.082045 |
| C25 | C27 | 1.388076 |
| C25 | H57 | 1.082107 |
| C26 | H58 | 1.082099 |
| C26 | C27 | 1.386551 |
| C27 | H59 | 1.081539 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.76773476 | Eh |
| Nuclear Repulsion | 2748.86466000 | Eh |
| Electronic Energy | -4227.63239476 | Eh |
| One Electron Energy | -7480.65569913 | Eh |
| Two Electron Energy | 3253.02330437 | Eh |
| Potential Energy | -2951.84954043 | Eh |
| Kinetic Energy | 1473.08180568 | Eh |
| Virial Ratio | 2.00385989 | |
| Dispersion correction | -0.035395764 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.04650 | 17.89407 | 1.84757 |
| y | 3.30444 | -3.23682 | 0.06762 |
| z | 8.73803 | -7.91166 | 0.82638 |
| μ [Debye] | 5.14737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.76773476 | Eh |
| Final Single Point Energy | -1478.80313052 | |
| Nuclear Repulsion | 2748.86466 | Eh |
| Dispersion correction | -0.035395764 | Eh |
Report data
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