GENERAL INFO
| Title: | trifludimoxazin_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362397 |
| 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 | 1.646917 |
| F2 | C17 | 1.330910 |
| F3 | C22 | 1.327867 |
| F4 | C22 | 1.350119 |
| O5 | C15 | 1.364066 |
| O5 | C22 | 1.359517 |
| O6 | C19 | 1.204863 |
| O7 | C20 | 1.205115 |
| O8 | C21 | 1.206989 |
| N9 | C20 | 1.381102 |
| N9 | C19 | 1.380816 |
| N9 | C14 | 1.420892 |
| N10 | C21 | 1.353650 |
| N10 | C23 | 1.457461 |
| N10 | C13 | 1.402379 |
| N11 | C19 | 1.378230 |
| N11 | C25 | 1.460774 |
| N11 | C24 | 1.371722 |
| N12 | C24 | 1.371567 |
| N12 | C20 | 1.378643 |
| N12 | C26 | 1.460631 |
| C13 | C16 | 1.386491 |
| C13 | C15 | 1.392254 |
| C14 | C17 | 1.382388 |
| C14 | C16 | 1.384275 |
| C15 | C18 | 1.378720 |
| C16 | H29 | 1.081482 |
| C17 | C18 | 1.378144 |
| C18 | H30 | 1.082392 |
| C21 | C22 | 1.534290 |
| C23 | H32 | 1.091197 |
| C23 | H31 | 1.089797 |
| C23 | C27 | 1.457121 |
| C25 | H34 | 1.086646 |
| C25 | H35 | 1.087668 |
| C25 | H33 | 1.082859 |
| C26 | H37 | 1.086277 |
| C26 | H38 | 1.087942 |
| C26 | H36 | 1.082932 |
| C27 | C28 | 1.200250 |
| C28 | H39 | 1.067326 |
Solvation input
| CPCM Dielectric | -0.03996356Eh |
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 | -1834.13848083 | Eh |
| Nuclear Repulsion | 2876.85151235 | Eh |
| Electronic Energy | -4710.98999317 | Eh |
| One Electron Energy | -8237.25776821 | Eh |
| Two Electron Energy | 3526.26777504 | Eh |
| Potential Energy | -3662.20096716 | Eh |
| Kinetic Energy | 1828.06248633 | Eh |
| Virial Ratio | 2.00332373 | |
| Dispersion correction | -0.020382932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.96196 | -24.06729 | 1.89468 |
| y | 13.48812 | -12.71165 | 0.77647 |
| z | -2.23986 | 2.60699 | 0.36713 |
| μ [Debye] | 5.28761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1834.13848083 | Eh |
| Final Single Point Energy | -1834.15886376 | |
| CPCM Dielectric | -0.03996356 | Eh |
| Nuclear Repulsion | 2876.85151235 | Eh |
| Dispersion correction | -0.020382932 | Eh |
Report data
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