GENERAL INFO
| Title: | imibenconazole_cis_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208807 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.726376 |
| Cl2 | C21 | 1.733502 |
| Cl3 | C24 | 1.731713 |
| S4 | C10 | 1.818912 |
| S4 | C11 | 1.754092 |
| N5 | C9 | 1.437282 |
| N5 | C18 | 1.337313 |
| N5 | N7 | 1.335404 |
| N6 | C15 | 1.385405 |
| N6 | C11 | 1.258006 |
| N7 | C25 | 1.306977 |
| N8 | C25 | 1.349616 |
| N8 | C18 | 1.308967 |
| C9 | C11 | 1.515287 |
| C9 | H27 | 1.091783 |
| C9 | H26 | 1.090275 |
| C10 | C12 | 1.499522 |
| C10 | H28 | 1.091948 |
| C10 | H29 | 1.088930 |
| C12 | C13 | 1.391854 |
| C12 | C14 | 1.390056 |
| C13 | C16 | 1.385509 |
| C13 | H30 | 1.083381 |
| C14 | C17 | 1.386961 |
| C14 | H31 | 1.082017 |
| C15 | C19 | 1.394327 |
| C15 | C20 | 1.393839 |
| C16 | C21 | 1.386786 |
| C16 | H32 | 1.081622 |
| C17 | C21 | 1.384527 |
| C17 | H33 | 1.081543 |
| C18 | H34 | 1.078850 |
| C19 | C22 | 1.383982 |
| C20 | C23 | 1.382776 |
| C20 | H35 | 1.082259 |
| C22 | C24 | 1.384735 |
| C22 | H36 | 1.081299 |
| C23 | C24 | 1.384991 |
| C23 | H37 | 1.081274 |
| C25 | H38 | 1.078761 |
Solvation input
| CPCM Dielectric | -0.02660584Eh |
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 | -2653.53957075 | Eh |
| Nuclear Repulsion | 2798.91818005 | Eh |
| Electronic Energy | -5452.45775080 | Eh |
| One Electron Energy | -9213.67003215 | Eh |
| Two Electron Energy | 3761.21228135 | Eh |
| Potential Energy | -5300.76053043 | Eh |
| Kinetic Energy | 2647.22095968 | Eh |
| Virial Ratio | 2.00238688 | |
| Dispersion correction | -0.026256808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.65098 | -5.94388 | 1.70711 |
| y | -15.23646 | 13.33766 | -1.89879 |
| z | -3.54200 | 3.26740 | -0.27460 |
| μ [Debye] | 6.52754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53957075 | Eh |
| Final Single Point Energy | -2653.56582755 | |
| CPCM Dielectric | -0.02660584 | Eh |
| Nuclear Repulsion | 2798.91818005 | Eh |
| Dispersion correction | -0.026256808 | Eh |
Report data
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