GENERAL INFO
| Title: | imibenconazole_trans_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436775 |
| 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 | 1.729066 |
| Cl2 | C21 | 1.733484 |
| Cl3 | C24 | 1.730202 |
| S4 | C11 | 1.750239 |
| S4 | C10 | 1.816825 |
| N5 | C18 | 1.337504 |
| N5 | N7 | 1.335450 |
| N5 | C9 | 1.437560 |
| N6 | C15 | 1.389250 |
| N6 | C11 | 1.261093 |
| N7 | C25 | 1.306923 |
| N8 | C18 | 1.308300 |
| N8 | C25 | 1.348913 |
| C9 | H27 | 1.090883 |
| C9 | H26 | 1.089452 |
| C9 | C11 | 1.513829 |
| C10 | H29 | 1.089150 |
| C10 | H28 | 1.092073 |
| C10 | C12 | 1.499933 |
| C12 | C14 | 1.391965 |
| C12 | C13 | 1.390148 |
| C13 | H30 | 1.081953 |
| C13 | C16 | 1.387155 |
| C14 | C17 | 1.385494 |
| C14 | H31 | 1.083417 |
| C15 | C19 | 1.395165 |
| C15 | C20 | 1.393634 |
| C16 | H32 | 1.081674 |
| C16 | C21 | 1.384681 |
| C17 | H33 | 1.081625 |
| C17 | C21 | 1.386676 |
| C18 | H34 | 1.079330 |
| C19 | C22 | 1.385398 |
| C20 | H35 | 1.082269 |
| C20 | C23 | 1.383147 |
| C22 | H36 | 1.081268 |
| C22 | C24 | 1.384368 |
| C23 | C24 | 1.386102 |
| C23 | H37 | 1.081251 |
| C25 | H38 | 1.078792 |
Solvation input
| CPCM Dielectric | -0.02582031Eh |
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 | -2653.54320706 | Eh |
| Nuclear Repulsion | 2686.38373766 | Eh |
| Electronic Energy | -5339.92694472 | Eh |
| One Electron Energy | -8987.76743154 | Eh |
| Two Electron Energy | 3647.84048682 | Eh |
| Potential Energy | -5300.76378757 | Eh |
| Kinetic Energy | 2647.22058052 | Eh |
| Virial Ratio | 2.00238840 | |
| Dispersion correction | -0.022171161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.94555 | 4.64259 | -0.30297 |
| y | 16.00874 | -16.47800 | -0.46926 |
| z | -0.13620 | 0.31573 | 0.17953 |
| μ [Debye] | 1.49129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54320706 | Eh |
| Final Single Point Energy | -2653.56537822 | |
| CPCM Dielectric | -0.02582031 | Eh |
| Nuclear Repulsion | 2686.38373766 | Eh |
| Dispersion correction | -0.022171161 | Eh |
Report data
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