GENERAL INFO
| Title: | imibenconazole_trans_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436784 |
| 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 | 1.729239 |
| Cl2 | C21 | 1.733463 |
| Cl3 | C24 | 1.729650 |
| S4 | C11 | 1.752055 |
| S4 | C10 | 1.815492 |
| N5 | C9 | 1.436429 |
| N5 | C18 | 1.336044 |
| N5 | N7 | 1.333118 |
| N6 | C15 | 1.386645 |
| N6 | C11 | 1.259937 |
| N7 | C25 | 1.306837 |
| N8 | C25 | 1.348687 |
| N8 | C18 | 1.309209 |
| C9 | H26 | 1.090745 |
| C9 | H27 | 1.090006 |
| C9 | C11 | 1.514459 |
| C10 | H29 | 1.088963 |
| C10 | C12 | 1.501225 |
| C10 | H28 | 1.092413 |
| C12 | C13 | 1.391172 |
| C12 | C14 | 1.389995 |
| C13 | H30 | 1.082764 |
| C13 | C16 | 1.385436 |
| C14 | H31 | 1.082629 |
| C14 | C17 | 1.386810 |
| C15 | C19 | 1.395271 |
| C15 | C20 | 1.394890 |
| C16 | H32 | 1.081652 |
| C16 | C21 | 1.386414 |
| C17 | C21 | 1.384959 |
| C17 | H33 | 1.081706 |
| C18 | H34 | 1.078776 |
| C19 | C22 | 1.385929 |
| C20 | H35 | 1.082224 |
| C20 | C23 | 1.381750 |
| C22 | H36 | 1.081178 |
| C22 | C24 | 1.383504 |
| C23 | C24 | 1.386717 |
| C23 | H37 | 1.081053 |
| C25 | H38 | 1.078891 |
Solvation input
| CPCM Dielectric | -0.02587105Eh |
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 | -2653.54218097 | Eh |
| Nuclear Repulsion | 2734.73988653 | Eh |
| Electronic Energy | -5388.28206750 | Eh |
| One Electron Energy | -9085.12933108 | Eh |
| Two Electron Energy | 3696.84726358 | Eh |
| Potential Energy | -5300.77484637 | Eh |
| Kinetic Energy | 2647.23266540 | Eh |
| Virial Ratio | 2.00238344 | |
| Dispersion correction | -0.023400453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.38876 | 7.39175 | 0.00300 |
| y | 15.96422 | -15.92888 | 0.03534 |
| z | 2.64944 | -1.18257 | 1.46687 |
| μ [Debye] | 3.72958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54218097 | Eh |
| Final Single Point Energy | -2653.56558143 | |
| CPCM Dielectric | -0.02587105 | Eh |
| Nuclear Repulsion | 2734.73988653 | Eh |
| Dispersion correction | -0.023400453 | Eh |
Report data
This HTML file
