GENERAL INFO
| Title: | imibenconazole_cis_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436929 |
| 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 | 1.727665 |
| Cl2 | C21 | 1.733497 |
| Cl3 | C24 | 1.731273 |
| S4 | C11 | 1.751160 |
| S4 | C10 | 1.816641 |
| N5 | N7 | 1.335315 |
| N5 | C9 | 1.438174 |
| N5 | C18 | 1.334896 |
| N6 | C11 | 1.260581 |
| N6 | C15 | 1.387081 |
| N7 | C25 | 1.306393 |
| N8 | C18 | 1.308738 |
| N8 | C25 | 1.347894 |
| C9 | H26 | 1.090574 |
| C9 | H27 | 1.090064 |
| C9 | C11 | 1.515575 |
| C10 | H28 | 1.091093 |
| C10 | H29 | 1.088547 |
| C10 | C12 | 1.498590 |
| C12 | C13 | 1.392427 |
| C12 | C14 | 1.390273 |
| C13 | H30 | 1.083245 |
| C13 | C16 | 1.385084 |
| C14 | C17 | 1.387739 |
| C14 | H31 | 1.081232 |
| C15 | C19 | 1.395439 |
| C15 | C20 | 1.394671 |
| C16 | C21 | 1.386904 |
| C16 | H32 | 1.081246 |
| C17 | H33 | 1.081396 |
| C17 | C21 | 1.384565 |
| C18 | H34 | 1.078930 |
| C19 | C22 | 1.384812 |
| C20 | C23 | 1.382071 |
| C20 | H35 | 1.082085 |
| C22 | C24 | 1.382980 |
| C22 | H36 | 1.081050 |
| C23 | C24 | 1.385850 |
| C23 | H37 | 1.080925 |
| C25 | H38 | 1.078253 |
Solvation input
| CPCM Dielectric | -0.02961531Eh |
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 | -2653.52812176 | Eh |
| Nuclear Repulsion | 2769.56077901 | Eh |
| Electronic Energy | -5423.08890078 | Eh |
| One Electron Energy | -9154.83458966 | Eh |
| Two Electron Energy | 3731.74568889 | Eh |
| Potential Energy | -5300.76982247 | Eh |
| Kinetic Energy | 2647.24170071 | Eh |
| Virial Ratio | 2.00237471 | |
| Dispersion correction | -0.025342547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.50303 | -7.79174 | 1.71129 |
| y | -10.98723 | 9.35502 | -1.63221 |
| z | -2.67852 | 3.17345 | 0.49493 |
| μ [Debye] | 6.14127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52812176 | Eh |
| Final Single Point Energy | -2653.55346431 | |
| CPCM Dielectric | -0.02961531 | Eh |
| Nuclear Repulsion | 2769.56077901 | Eh |
| Dispersion correction | -0.025342547 | Eh |
Report data
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