GENERAL INFO
| Title: | Diafenthiuron_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342978 |
| 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 | 1.668370 |
| O2 | C22 | 1.366918 |
| O2 | C13 | 1.359441 |
| N3 | H32 | 1.007224 |
| N3 | C7 | 1.417431 |
| N3 | C18 | 1.361316 |
| N4 | H45 | 1.009740 |
| N4 | C18 | 1.340985 |
| N4 | C10 | 1.468626 |
| C5 | C11 | 1.387123 |
| C5 | C8 | 1.512882 |
| C5 | C7 | 1.403418 |
| C6 | C12 | 1.389065 |
| C6 | C9 | 1.513177 |
| C6 | C7 | 1.401373 |
| C8 | C15 | 1.527919 |
| C8 | C14 | 1.529043 |
| C8 | H28 | 1.091095 |
| C9 | C16 | 1.528090 |
| C9 | C17 | 1.529353 |
| C9 | H29 | 1.090969 |
| C10 | C20 | 1.528034 |
| C10 | C21 | 1.528955 |
| C10 | C19 | 1.527975 |
| C11 | C13 | 1.386269 |
| C11 | H30 | 1.083132 |
| C12 | C13 | 1.386430 |
| C12 | H31 | 1.082798 |
| C14 | H34 | 1.090372 |
| C14 | H35 | 1.090780 |
| C14 | H33 | 1.091460 |
| C15 | H37 | 1.089883 |
| C15 | H38 | 1.091067 |
| C15 | H36 | 1.090713 |
| C16 | H40 | 1.091191 |
| C16 | H39 | 1.090045 |
| C16 | H41 | 1.090676 |
| C17 | H43 | 1.091549 |
| C17 | H42 | 1.090754 |
| C17 | H44 | 1.090704 |
| C19 | H46 | 1.091387 |
| C19 | H48 | 1.091152 |
| C19 | H47 | 1.087436 |
| C20 | H51 | 1.091360 |
| C20 | H49 | 1.091047 |
| C20 | H50 | 1.087555 |
| C21 | H53 | 1.089173 |
| C21 | H54 | 1.092845 |
| C21 | H52 | 1.092898 |
| C22 | C23 | 1.389420 |
| C22 | C24 | 1.385945 |
| C23 | H55 | 1.082605 |
| C23 | C25 | 1.385506 |
| C24 | H56 | 1.082063 |
| C24 | C26 | 1.387331 |
| C25 | C27 | 1.388043 |
| C25 | H57 | 1.082030 |
| C26 | C27 | 1.386306 |
| C26 | H58 | 1.081938 |
| C27 | H59 | 1.081477 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.77002846 | Eh |
| Nuclear Repulsion | 2743.29352117 | Eh |
| Electronic Energy | -4222.06354963 | Eh |
| One Electron Energy | -7469.48511013 | Eh |
| Two Electron Energy | 3247.42156050 | Eh |
| Potential Energy | -2951.85146356 | Eh |
| Kinetic Energy | 1473.08143510 | Eh |
| Virial Ratio | 2.00386170 | |
| Dispersion correction | -0.034768705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.68268 | 14.55081 | 1.86813 |
| y | 2.51722 | -2.46391 | 0.05331 |
| z | 10.68707 | -9.85606 | 0.83100 |
| μ [Debye] | 5.19879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.77002846 | Eh |
| Final Single Point Energy | -1478.80479716 | |
| Nuclear Repulsion | 2743.29352117 | Eh |
| Dispersion correction | -0.034768705 | Eh |
Report data
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