GENERAL INFO
| Title: | imibenconazole_cis_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436978 |
| 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 | 1.726063 |
| Cl2 | C21 | 1.733231 |
| Cl3 | C24 | 1.731101 |
| S4 | C10 | 1.819384 |
| S4 | C11 | 1.753644 |
| N5 | C18 | 1.337673 |
| N5 | N7 | 1.335873 |
| N5 | C9 | 1.437114 |
| N6 | C11 | 1.257872 |
| N6 | C15 | 1.385370 |
| N7 | C25 | 1.306912 |
| N8 | C18 | 1.308663 |
| N8 | C25 | 1.349971 |
| C9 | H26 | 1.090340 |
| C9 | H27 | 1.091973 |
| C9 | C11 | 1.515750 |
| C10 | H28 | 1.091861 |
| C10 | H29 | 1.088874 |
| C10 | C12 | 1.499497 |
| C12 | C14 | 1.391707 |
| C12 | C13 | 1.390094 |
| C13 | C16 | 1.386782 |
| C13 | H30 | 1.082072 |
| C14 | H31 | 1.083363 |
| C14 | C17 | 1.385395 |
| C15 | C19 | 1.394106 |
| C15 | C20 | 1.393797 |
| C16 | H32 | 1.081589 |
| C16 | C21 | 1.384646 |
| C17 | H33 | 1.081643 |
| C17 | C21 | 1.386800 |
| C18 | H34 | 1.078710 |
| C19 | C22 | 1.384016 |
| C20 | C23 | 1.382647 |
| C20 | H35 | 1.082287 |
| C22 | C24 | 1.384721 |
| C22 | H36 | 1.081262 |
| C23 | C24 | 1.385168 |
| C23 | H37 | 1.081352 |
| C25 | H38 | 1.078682 |
Solvation input
| CPCM Dielectric | -0.02658485Eh |
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 | -2653.53935764 | Eh |
| Nuclear Repulsion | 2803.63708163 | Eh |
| Electronic Energy | -5457.17643927 | Eh |
| One Electron Energy | -9223.13277417 | Eh |
| Two Electron Energy | 3765.95633490 | Eh |
| Potential Energy | -5300.76391559 | Eh |
| Kinetic Energy | 2647.22455794 | Eh |
| Virial Ratio | 2.00238544 | |
| Dispersion correction | -0.026415249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.24615 | -6.47930 | 1.76685 |
| y | -15.28147 | 13.40408 | -1.87739 |
| z | -1.26139 | 1.29225 | 0.03086 |
| μ [Debye] | 6.55335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53935764 | Eh |
| Final Single Point Energy | -2653.56577289 | |
| CPCM Dielectric | -0.02658485 | Eh |
| Nuclear Repulsion | 2803.63708163 | Eh |
| Dispersion correction | -0.026415249 | Eh |
Report data
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