GENERAL INFO
| Title: | imibenconazole_trans_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436724 |
| 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 | 1.725982 |
| Cl2 | C21 | 1.733034 |
| Cl3 | C24 | 1.730747 |
| S4 | C10 | 1.819926 |
| S4 | C11 | 1.753536 |
| N5 | C18 | 1.335819 |
| N5 | N7 | 1.335790 |
| N5 | C9 | 1.436845 |
| N6 | C15 | 1.385294 |
| N6 | C11 | 1.259835 |
| N7 | C25 | 1.305907 |
| N8 | C25 | 1.348752 |
| N8 | C18 | 1.308869 |
| C9 | H27 | 1.091899 |
| C9 | H26 | 1.089491 |
| C9 | C11 | 1.514533 |
| C10 | H29 | 1.088207 |
| C10 | H28 | 1.091472 |
| C10 | C12 | 1.499035 |
| C12 | C14 | 1.391974 |
| C12 | C13 | 1.390147 |
| C13 | C16 | 1.386930 |
| C13 | H30 | 1.081704 |
| C14 | H31 | 1.083106 |
| C14 | C17 | 1.385538 |
| C15 | C19 | 1.393667 |
| C15 | C20 | 1.394655 |
| C16 | H32 | 1.081385 |
| C16 | C21 | 1.384425 |
| C17 | H33 | 1.081395 |
| C17 | C21 | 1.386910 |
| C18 | H34 | 1.078414 |
| C19 | C22 | 1.384331 |
| C20 | H35 | 1.082197 |
| C20 | C23 | 1.382206 |
| C22 | C24 | 1.384463 |
| C22 | H36 | 1.081106 |
| C23 | C24 | 1.385386 |
| C23 | H37 | 1.081081 |
| C25 | H38 | 1.078348 |
Solvation input
| CPCM Dielectric | -0.03051016Eh |
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 | -2653.52759291 | Eh |
| Nuclear Repulsion | 2809.44531772 | Eh |
| Electronic Energy | -5462.97291063 | Eh |
| One Electron Energy | -9234.76550416 | Eh |
| Two Electron Energy | 3771.79259353 | Eh |
| Potential Energy | -5300.77011769 | Eh |
| Kinetic Energy | 2647.24252478 | Eh |
| Virial Ratio | 2.00237419 | |
| Dispersion correction | -0.026601725 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.91788 | 6.11945 | -1.79843 |
| y | 15.51192 | -13.42202 | 2.08990 |
| z | -3.54217 | 3.28922 | -0.25295 |
| μ [Debye] | 7.03763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52759291 | Eh |
| Final Single Point Energy | -2653.55419464 | |
| CPCM Dielectric | -0.03051016 | Eh |
| Nuclear Repulsion | 2809.44531772 | Eh |
| Dispersion correction | -0.026601725 | Eh |
Report data
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