GENERAL INFO
| Title: | imibenconazole_trans_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436750 |
| 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 | 1.723791 |
| Cl2 | C21 | 1.733399 |
| Cl3 | C24 | 1.731015 |
| S4 | C10 | 1.819845 |
| S4 | C11 | 1.752269 |
| N5 | N7 | 1.335248 |
| N5 | C18 | 1.334557 |
| N5 | C9 | 1.434691 |
| N6 | C11 | 1.260614 |
| N6 | C15 | 1.384603 |
| N7 | C25 | 1.306400 |
| N8 | C18 | 1.308597 |
| N8 | C25 | 1.347984 |
| C9 | H27 | 1.091401 |
| C9 | C11 | 1.513985 |
| C9 | H26 | 1.090622 |
| C10 | C12 | 1.499148 |
| C10 | H29 | 1.088063 |
| C10 | H28 | 1.091247 |
| C12 | C13 | 1.391969 |
| C12 | C14 | 1.390138 |
| C13 | H30 | 1.083145 |
| C13 | C16 | 1.385631 |
| C14 | C17 | 1.386917 |
| C14 | H31 | 1.081606 |
| C15 | C20 | 1.395399 |
| C15 | C19 | 1.394919 |
| C16 | H32 | 1.081370 |
| C16 | C21 | 1.386751 |
| C17 | H33 | 1.081300 |
| C17 | C21 | 1.384383 |
| C18 | H34 | 1.078420 |
| C19 | C22 | 1.384351 |
| C20 | C23 | 1.383041 |
| C20 | H35 | 1.082690 |
| C22 | H36 | 1.081097 |
| C22 | C24 | 1.384240 |
| C23 | C24 | 1.385055 |
| C23 | H37 | 1.080937 |
| C25 | H38 | 1.078394 |
Solvation input
| CPCM Dielectric | -0.03348309Eh |
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 | -2653.52875112 | Eh |
| Nuclear Repulsion | 2810.40200203 | Eh |
| Electronic Energy | -5463.93075315 | Eh |
| One Electron Energy | -9236.65530009 | Eh |
| Two Electron Energy | 3772.72454693 | Eh |
| Potential Energy | -5300.77939941 | Eh |
| Kinetic Energy | 2647.25064829 | Eh |
| Virial Ratio | 2.00237156 | |
| Dispersion correction | -0.026509263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.23333 | 6.42751 | -1.80583 |
| y | 15.00325 | -13.50258 | 1.50066 |
| z | -3.56760 | 2.41170 | -1.15590 |
| μ [Debye] | 6.65209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52875112 | Eh |
| Final Single Point Energy | -2653.55526038 | |
| CPCM Dielectric | -0.03348309 | Eh |
| Nuclear Repulsion | 2810.40200203 | Eh |
| Dispersion correction | -0.026509263 | Eh |
Report data
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