GENERAL INFO
| Title: | imibenconazole_trans_CONF76_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436848 |
| 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 | 1.728735 |
| Cl2 | C21 | 1.728163 |
| Cl3 | C24 | 1.725542 |
| S4 | C11 | 1.752907 |
| S4 | C10 | 1.814356 |
| N5 | C9 | 1.434219 |
| N5 | C18 | 1.342380 |
| N5 | N7 | 1.334738 |
| N6 | C15 | 1.387511 |
| N6 | C11 | 1.258783 |
| N7 | C25 | 1.309832 |
| N8 | C25 | 1.350262 |
| N8 | C18 | 1.305876 |
| C9 | H26 | 1.091498 |
| C9 | H27 | 1.090334 |
| C9 | C11 | 1.515359 |
| C10 | H29 | 1.089242 |
| C10 | C12 | 1.502552 |
| C10 | H28 | 1.092405 |
| C12 | C14 | 1.390224 |
| C12 | C13 | 1.389221 |
| C13 | H30 | 1.082511 |
| C13 | C16 | 1.385866 |
| C14 | H31 | 1.082735 |
| C14 | C17 | 1.384722 |
| C15 | C19 | 1.394811 |
| C15 | C20 | 1.394927 |
| C16 | C21 | 1.385191 |
| C16 | H32 | 1.081225 |
| C17 | H33 | 1.081018 |
| C17 | C21 | 1.386019 |
| C18 | H34 | 1.079442 |
| C19 | C22 | 1.386172 |
| C20 | H35 | 1.082210 |
| C20 | C23 | 1.381360 |
| C22 | H36 | 1.080690 |
| C22 | C24 | 1.383256 |
| C23 | C24 | 1.387188 |
| C23 | H37 | 1.080802 |
| C25 | H38 | 1.078553 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51204677 | Eh |
| Nuclear Repulsion | 2727.76744013 | Eh |
| Electronic Energy | -5381.27948689 | Eh |
| One Electron Energy | -9070.98514411 | Eh |
| Two Electron Energy | 3689.70565722 | Eh |
| Potential Energy | -5300.74400844 | Eh |
| Kinetic Energy | 2647.23196168 | Eh |
| Virial Ratio | 2.00237232 | |
| Dispersion correction | -0.023096720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.51563 | 6.40090 | -0.11472 |
| y | 16.27360 | -16.20290 | 0.07070 |
| z | 0.54307 | 0.42008 | 0.96315 |
| μ [Debye] | 2.47199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51204677 | Eh |
| Final Single Point Energy | -2653.53514348 | |
| Nuclear Repulsion | 2727.76744013 | Eh |
| Dispersion correction | -0.023096720 | Eh |
Report data
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