GENERAL INFO
| Title: | imibenconazole_trans_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436843 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.728620 |
| Cl2 | C21 | 1.727960 |
| Cl3 | C24 | 1.725193 |
| S4 | C11 | 1.751268 |
| S4 | C10 | 1.814800 |
| N5 | C9 | 1.432936 |
| N5 | C18 | 1.343582 |
| N5 | N7 | 1.335300 |
| N6 | C15 | 1.387722 |
| N6 | C11 | 1.259755 |
| N7 | C25 | 1.309313 |
| N8 | C25 | 1.350775 |
| N8 | C18 | 1.305227 |
| C9 | H26 | 1.091731 |
| C9 | H27 | 1.090453 |
| C9 | C11 | 1.515449 |
| C10 | H29 | 1.089352 |
| C10 | C12 | 1.501567 |
| C10 | H28 | 1.092181 |
| C12 | C14 | 1.390258 |
| C12 | C13 | 1.389165 |
| C13 | H30 | 1.082173 |
| C13 | C16 | 1.385924 |
| C14 | H31 | 1.082904 |
| C14 | C17 | 1.384754 |
| C15 | C19 | 1.394841 |
| C15 | C20 | 1.395122 |
| C16 | C21 | 1.384940 |
| C16 | H32 | 1.081143 |
| C17 | H33 | 1.080949 |
| C17 | C21 | 1.386104 |
| C18 | H34 | 1.079495 |
| C19 | C22 | 1.386042 |
| C20 | H35 | 1.082198 |
| C20 | C23 | 1.381546 |
| C22 | C24 | 1.383375 |
| C22 | H36 | 1.080751 |
| C23 | C24 | 1.387006 |
| C23 | H37 | 1.080851 |
| C25 | H38 | 1.078517 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51271171 | Eh |
| Nuclear Repulsion | 2704.80586978 | Eh |
| Electronic Energy | -5358.31858149 | Eh |
| One Electron Energy | -9024.95620141 | Eh |
| Two Electron Energy | 3666.63761992 | Eh |
| Potential Energy | -5300.74506875 | Eh |
| Kinetic Energy | 2647.23235705 | Eh |
| Virial Ratio | 2.00237242 | |
| Dispersion correction | -0.022332354 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.53070 | 5.43558 | -0.09512 |
| y | 16.30077 | -16.36793 | -0.06716 |
| z | 0.82701 | 0.05224 | 0.87926 |
| μ [Debye] | 2.25440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51271171 | Eh |
| Final Single Point Energy | -2653.53504406 | |
| Nuclear Repulsion | 2704.80586978 | Eh |
| Dispersion correction | -0.022332354 | Eh |
Report data
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