GENERAL INFO
| Title: | trifludimoxazin_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362396 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H11F3N4O4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C24 | 1.646664 |
| F2 | C17 | 1.331394 |
| F3 | C22 | 1.326478 |
| F4 | C22 | 1.351440 |
| O5 | C15 | 1.363452 |
| O5 | C22 | 1.360360 |
| O6 | C19 | 1.204809 |
| O7 | C20 | 1.205001 |
| O8 | C21 | 1.207217 |
| N9 | C20 | 1.381152 |
| N9 | C19 | 1.380490 |
| N9 | C14 | 1.420097 |
| N10 | C21 | 1.353462 |
| N10 | C23 | 1.459883 |
| N10 | C13 | 1.403040 |
| N11 | C19 | 1.377854 |
| N11 | C25 | 1.460209 |
| N11 | C24 | 1.371466 |
| N12 | C20 | 1.378303 |
| N12 | C24 | 1.371635 |
| N12 | C26 | 1.459999 |
| C13 | C16 | 1.386180 |
| C13 | C15 | 1.392119 |
| C14 | C17 | 1.382338 |
| C14 | C16 | 1.382734 |
| C15 | C18 | 1.380018 |
| C16 | H29 | 1.080861 |
| C17 | C18 | 1.377840 |
| C18 | H30 | 1.082511 |
| C21 | C22 | 1.533896 |
| C23 | H31 | 1.091828 |
| C23 | H32 | 1.088627 |
| C23 | C27 | 1.457422 |
| C25 | H35 | 1.087041 |
| C25 | H33 | 1.087169 |
| C25 | H34 | 1.082891 |
| C26 | H38 | 1.087365 |
| C26 | H36 | 1.082854 |
| C26 | H37 | 1.086655 |
| C27 | C28 | 1.200212 |
| C28 | H39 | 1.067291 |
Solvation input
| CPCM Dielectric | -0.04039338Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1834.13801432 | Eh |
| Nuclear Repulsion | 2894.23293143 | Eh |
| Electronic Energy | -4728.37094575 | Eh |
| One Electron Energy | -8272.20829659 | Eh |
| Two Electron Energy | 3543.83735084 | Eh |
| Potential Energy | -3662.21304502 | Eh |
| Kinetic Energy | 1828.07503070 | Eh |
| Virial Ratio | 2.00331659 | |
| Dispersion correction | -0.021053482 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.43367 | -24.53751 | 1.89616 |
| y | 13.21563 | -12.51969 | 0.69594 |
| z | -2.65716 | 2.44495 | -0.21222 |
| μ [Debye] | 5.16227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1834.13801432 | Eh |
| Final Single Point Energy | -1834.15906781 | |
| CPCM Dielectric | -0.04039338 | Eh |
| Nuclear Repulsion | 2894.23293143 | Eh |
| Dispersion correction | -0.021053482 | Eh |
Report data
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