GENERAL INFO
| Title: | imibenconazole_trans_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436792 |
| 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 | 1.725688 |
| Cl2 | C21 | 1.734330 |
| Cl3 | C24 | 1.730976 |
| S4 | C11 | 1.750069 |
| S4 | C10 | 1.818161 |
| N5 | C18 | 1.337740 |
| N5 | C9 | 1.435268 |
| N5 | N7 | 1.333180 |
| N6 | C11 | 1.260638 |
| N6 | C15 | 1.386861 |
| N7 | C25 | 1.306394 |
| N8 | C18 | 1.308276 |
| N8 | C25 | 1.349462 |
| C9 | H26 | 1.088858 |
| C9 | H27 | 1.091502 |
| C9 | C11 | 1.513947 |
| C10 | C12 | 1.500218 |
| C10 | H28 | 1.089086 |
| C10 | H29 | 1.092153 |
| C12 | C13 | 1.390869 |
| C12 | C14 | 1.389664 |
| C13 | H30 | 1.083225 |
| C13 | C16 | 1.385024 |
| C14 | H31 | 1.082403 |
| C14 | C17 | 1.386157 |
| C15 | C19 | 1.398519 |
| C15 | C20 | 1.393513 |
| C16 | C21 | 1.385945 |
| C16 | H32 | 1.081624 |
| C17 | C21 | 1.383993 |
| C17 | H33 | 1.081659 |
| C18 | H34 | 1.079047 |
| C19 | C22 | 1.385540 |
| C20 | C23 | 1.383509 |
| C20 | H35 | 1.082199 |
| C22 | C24 | 1.384447 |
| C22 | H36 | 1.081345 |
| C23 | H37 | 1.081300 |
| C23 | C24 | 1.385667 |
| C25 | H38 | 1.079012 |
Solvation input
| CPCM Dielectric | -0.02867228Eh |
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 | -2653.54121130 | Eh |
| Nuclear Repulsion | 2785.52793285 | Eh |
| Electronic Energy | -5439.06914415 | Eh |
| One Electron Energy | -9187.36368111 | Eh |
| Two Electron Energy | 3748.29453697 | Eh |
| Potential Energy | -5300.77514971 | Eh |
| Kinetic Energy | 2647.23393841 | Eh |
| Virial Ratio | 2.00238259 | |
| Dispersion correction | -0.024289018 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.41314 | 0.44266 | 0.85579 |
| y | 20.67618 | -19.51182 | 1.16436 |
| z | -6.05531 | 3.89794 | -2.15737 |
| μ [Debye] | 6.60004 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5412113 | Eh |
| Final Single Point Energy | -2653.56550032 | |
| CPCM Dielectric | -0.02867228 | Eh |
| Nuclear Repulsion | 2785.52793285 | Eh |
| Dispersion correction | -0.024289018 | Eh |
Report data
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