GENERAL INFO
| Title: | imibenconazole_trans_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436723 |
| 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 | 1.726380 |
| Cl2 | C21 | 1.732025 |
| Cl3 | C24 | 1.731312 |
| S4 | C11 | 1.746600 |
| S4 | C10 | 1.818838 |
| N5 | N7 | 1.336344 |
| N5 | C18 | 1.335221 |
| N5 | C9 | 1.439646 |
| N6 | C11 | 1.264932 |
| N6 | C15 | 1.391111 |
| N7 | C25 | 1.305875 |
| N8 | C25 | 1.348131 |
| N8 | C18 | 1.309163 |
| C9 | H26 | 1.089624 |
| C9 | C11 | 1.518160 |
| C9 | H27 | 1.090703 |
| C10 | H28 | 1.089018 |
| C10 | H29 | 1.088997 |
| C10 | C12 | 1.497876 |
| C12 | C13 | 1.391824 |
| C12 | C14 | 1.390730 |
| C13 | H30 | 1.082948 |
| C13 | C16 | 1.385336 |
| C14 | H31 | 1.082788 |
| C14 | C17 | 1.386963 |
| C15 | C20 | 1.392098 |
| C15 | C19 | 1.394789 |
| C16 | C21 | 1.386500 |
| C16 | H32 | 1.081223 |
| C17 | C21 | 1.385527 |
| C17 | H33 | 1.081267 |
| C18 | H34 | 1.078710 |
| C19 | C22 | 1.383616 |
| C20 | H35 | 1.082151 |
| C20 | C23 | 1.383698 |
| C22 | H36 | 1.081015 |
| C22 | C24 | 1.384681 |
| C23 | C24 | 1.384398 |
| C23 | H37 | 1.080970 |
| C25 | H38 | 1.078384 |
Solvation input
| CPCM Dielectric | -0.03185671Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.53064384 | Eh |
| Nuclear Repulsion | 2637.50786480 | Eh |
| Electronic Energy | -5291.03850864 | Eh |
| One Electron Energy | -8890.66101766 | Eh |
| Two Electron Energy | 3599.62250901 | Eh |
| Potential Energy | -5300.76007819 | Eh |
| Kinetic Energy | 2647.22943435 | Eh |
| Virial Ratio | 2.00238030 | |
| Dispersion correction | -0.022989038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.94353 | 2.76187 | -1.18166 |
| y | 9.17312 | -8.20969 | 0.96343 |
| z | -5.25786 | 4.07273 | -1.18513 |
| μ [Debye] | 4.90840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53064384 | Eh |
| Final Single Point Energy | -2653.55363288 | |
| CPCM Dielectric | -0.03185671 | Eh |
| Nuclear Repulsion | 2637.5078648 | Eh |
| Dispersion correction | -0.022989038 | Eh |
Report data
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