GENERAL INFO
| Title: | imibenconazole_trans_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208671 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.717697 |
| Cl2 | C21 | 1.727034 |
| Cl3 | C24 | 1.724863 |
| S4 | C10 | 1.817273 |
| S4 | C11 | 1.768200 |
| N5 | C9 | 1.441275 |
| N5 | C18 | 1.342368 |
| N5 | N7 | 1.336081 |
| N6 | C15 | 1.380535 |
| N6 | C11 | 1.259400 |
| N7 | C25 | 1.310753 |
| N8 | C25 | 1.350500 |
| N8 | C18 | 1.308610 |
| C9 | C11 | 1.515617 |
| C9 | H26 | 1.089218 |
| C9 | H27 | 1.089141 |
| C10 | C12 | 1.501983 |
| C10 | H28 | 1.093872 |
| C10 | H29 | 1.089043 |
| C12 | C13 | 1.390169 |
| C12 | C14 | 1.389883 |
| C13 | C16 | 1.384508 |
| C13 | H30 | 1.083591 |
| C14 | C17 | 1.385220 |
| C14 | H31 | 1.082987 |
| C15 | C19 | 1.397444 |
| C15 | C20 | 1.393885 |
| C16 | C21 | 1.385326 |
| C16 | H32 | 1.081086 |
| C17 | C21 | 1.385222 |
| C17 | H33 | 1.081312 |
| C18 | H34 | 1.079452 |
| C19 | C22 | 1.382816 |
| C20 | C23 | 1.384188 |
| C20 | H35 | 1.082813 |
| C22 | C24 | 1.385860 |
| C22 | H36 | 1.080755 |
| C23 | C24 | 1.385785 |
| C23 | H37 | 1.080924 |
| C25 | H38 | 1.078635 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50630436 | Eh |
| Nuclear Repulsion | 2871.47536947 | Eh |
| Electronic Energy | -5524.98167383 | Eh |
| One Electron Energy | -9358.22768205 | Eh |
| Two Electron Energy | 3833.24600822 | Eh |
| Potential Energy | -5300.73760891 | Eh |
| Kinetic Energy | 2647.23130456 | Eh |
| Virial Ratio | 2.00237040 | |
| Dispersion correction | -0.029120651 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.55030 | -2.75269 | 0.79761 |
| y | 14.65409 | -15.14564 | -0.49155 |
| z | 12.98702 | -11.66945 | 1.31756 |
| μ [Debye] | 4.10938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50630436 | Eh |
| Final Single Point Energy | -2653.53542501 | |
| Nuclear Repulsion | 2871.47536947 | Eh |
| Dispersion correction | -0.029120651 | Eh |
Report data
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