GENERAL INFO
| Title: | imibenconazole_cis_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/437007 |
| 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 | 1.728249 |
| Cl2 | C21 | 1.733283 |
| Cl3 | C24 | 1.729509 |
| S4 | C11 | 1.752904 |
| S4 | C10 | 1.817376 |
| N5 | C9 | 1.439361 |
| N5 | N7 | 1.333641 |
| N5 | C18 | 1.335968 |
| N6 | C11 | 1.261296 |
| N6 | C15 | 1.388949 |
| N7 | C25 | 1.307622 |
| N8 | C25 | 1.348138 |
| N8 | C18 | 1.309253 |
| C9 | H27 | 1.089949 |
| C9 | H26 | 1.090094 |
| C9 | C11 | 1.514305 |
| C10 | H29 | 1.088922 |
| C10 | H28 | 1.092433 |
| C10 | C12 | 1.501022 |
| C12 | C13 | 1.391961 |
| C12 | C14 | 1.390033 |
| C13 | C16 | 1.385743 |
| C13 | H30 | 1.083181 |
| C14 | H31 | 1.082468 |
| C14 | C17 | 1.387325 |
| C15 | C20 | 1.394403 |
| C15 | C19 | 1.394939 |
| C16 | C21 | 1.386530 |
| C16 | H32 | 1.081622 |
| C17 | C21 | 1.384786 |
| C17 | H33 | 1.081671 |
| C18 | H34 | 1.079326 |
| C19 | C22 | 1.386231 |
| C20 | H35 | 1.082454 |
| C20 | C23 | 1.382135 |
| C22 | H36 | 1.081397 |
| C22 | C24 | 1.383855 |
| C23 | H37 | 1.081165 |
| C23 | C24 | 1.386503 |
| C25 | H38 | 1.078741 |
Solvation input
| CPCM Dielectric | -0.02445599Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54072767 | Eh |
| Nuclear Repulsion | 2741.75892232 | Eh |
| Electronic Energy | -5395.29964998 | Eh |
| One Electron Energy | -9098.28619213 | Eh |
| Two Electron Energy | 3702.98654215 | Eh |
| Potential Energy | -5300.76455497 | Eh |
| Kinetic Energy | 2647.22382730 | Eh |
| Virial Ratio | 2.00238624 | |
| Dispersion correction | -0.024134264 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.50516 | -7.01583 | 0.48933 |
| y | -15.55946 | 15.95780 | 0.39834 |
| z | -1.78118 | 2.56525 | 0.78407 |
| μ [Debye] | 2.55812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54072767 | Eh |
| Final Single Point Energy | -2653.56486193 | |
| CPCM Dielectric | -0.02445599 | Eh |
| Nuclear Repulsion | 2741.75892232 | Eh |
| Dispersion correction | -0.024134264 | Eh |
Report data
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