GENERAL INFO
| Title: | Diafenthiuron_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342966 |
| 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 | 1.684779 |
| O2 | C13 | 1.369309 |
| O2 | C22 | 1.374601 |
| N3 | C7 | 1.419774 |
| N3 | C18 | 1.354865 |
| N3 | H32 | 1.009153 |
| N4 | H45 | 1.011733 |
| N4 | C18 | 1.333179 |
| N4 | C10 | 1.471367 |
| C5 | C7 | 1.400817 |
| C5 | C8 | 1.512748 |
| C5 | C11 | 1.390562 |
| C6 | C7 | 1.402328 |
| C6 | C12 | 1.388704 |
| C6 | C9 | 1.513206 |
| C8 | C15 | 1.527824 |
| C8 | C14 | 1.527740 |
| C8 | H28 | 1.090614 |
| C9 | C17 | 1.528786 |
| C9 | C16 | 1.526559 |
| C9 | H29 | 1.091104 |
| C10 | C20 | 1.526231 |
| C10 | C21 | 1.527572 |
| C10 | C19 | 1.525954 |
| C11 | C13 | 1.385012 |
| C11 | H30 | 1.083266 |
| C12 | H31 | 1.083512 |
| C12 | C13 | 1.385161 |
| C14 | H33 | 1.091678 |
| C14 | H35 | 1.091127 |
| C14 | H34 | 1.091612 |
| C15 | H36 | 1.090827 |
| C15 | H37 | 1.091792 |
| C15 | H38 | 1.091302 |
| C16 | H39 | 1.091057 |
| C16 | H40 | 1.090717 |
| C16 | H41 | 1.091288 |
| C17 | H44 | 1.091241 |
| C17 | H43 | 1.091413 |
| C17 | H42 | 1.091864 |
| C19 | H46 | 1.088139 |
| C19 | H47 | 1.091002 |
| C19 | H48 | 1.091934 |
| C20 | H51 | 1.091759 |
| C20 | H49 | 1.091228 |
| C20 | H50 | 1.088605 |
| C21 | H53 | 1.089383 |
| C21 | H54 | 1.092412 |
| C21 | H52 | 1.092307 |
| C22 | C24 | 1.386484 |
| C22 | C23 | 1.389346 |
| C23 | C25 | 1.387005 |
| C23 | H55 | 1.082930 |
| C24 | H56 | 1.082581 |
| C24 | C26 | 1.388561 |
| C25 | H57 | 1.082119 |
| C25 | C27 | 1.389761 |
| C26 | C27 | 1.387464 |
| C26 | H58 | 1.082264 |
| C27 | H59 | 1.081737 |
Solvation input
| CPCM Dielectric | -0.03139467Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.77989678 | Eh |
| Nuclear Repulsion | 2729.53255034 | Eh |
| Electronic Energy | -4208.31244711 | Eh |
| One Electron Energy | -7441.81809219 | Eh |
| Two Electron Energy | 3233.50564508 | Eh |
| Potential Energy | -2951.79150355 | Eh |
| Kinetic Energy | 1473.01160678 | Eh |
| Virial Ratio | 2.00391598 | |
| Dispersion correction | -0.034561119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.51980 | 16.98519 | 2.46540 |
| y | 3.69823 | -3.60429 | 0.09394 |
| z | 9.59596 | -8.21647 | 1.37950 |
| μ [Debye] | 7.18481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.77989678 | Eh |
| Final Single Point Energy | -1478.81445789 | |
| CPCM Dielectric | -0.03139467 | Eh |
| Nuclear Repulsion | 2729.53255034 | Eh |
| Dispersion correction | -0.034561119 | Eh |
Report data
This HTML file
