GENERAL INFO
| Title: | trifludimoxazin_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362393 |
| 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 | 1.646754 |
| F2 | C17 | 1.330649 |
| F3 | C22 | 1.325549 |
| F4 | C22 | 1.351926 |
| O5 | C15 | 1.363421 |
| O5 | C22 | 1.359654 |
| O6 | C19 | 1.204997 |
| O7 | C20 | 1.204951 |
| O8 | C21 | 1.207013 |
| N9 | C20 | 1.379003 |
| N9 | C19 | 1.379539 |
| N9 | C14 | 1.420537 |
| N10 | C21 | 1.354249 |
| N10 | C23 | 1.458379 |
| N10 | C13 | 1.403572 |
| N11 | C19 | 1.377900 |
| N11 | C25 | 1.460578 |
| N11 | C24 | 1.371910 |
| N12 | C24 | 1.372021 |
| N12 | C20 | 1.378408 |
| N12 | C26 | 1.460188 |
| C13 | C16 | 1.386954 |
| C13 | C15 | 1.393161 |
| C14 | C17 | 1.381539 |
| C14 | C16 | 1.382956 |
| C15 | C18 | 1.379226 |
| C16 | H29 | 1.080927 |
| C17 | C18 | 1.377392 |
| C18 | H30 | 1.082502 |
| C21 | C22 | 1.531740 |
| C23 | H31 | 1.091582 |
| C23 | H32 | 1.088387 |
| C23 | C27 | 1.456599 |
| C25 | H33 | 1.086959 |
| C25 | H34 | 1.082876 |
| C25 | H35 | 1.087088 |
| C26 | H38 | 1.086912 |
| C26 | H36 | 1.087178 |
| C26 | H37 | 1.082911 |
| C27 | C28 | 1.200142 |
| C28 | H39 | 1.067253 |
Solvation input
| CPCM Dielectric | -0.04040672Eh |
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 | -1834.13839371 | Eh |
| Nuclear Repulsion | 2886.07464424 | Eh |
| Electronic Energy | -4720.21303795 | Eh |
| One Electron Energy | -8255.78682890 | Eh |
| Two Electron Energy | 3535.57379096 | Eh |
| Potential Energy | -3662.21899842 | Eh |
| Kinetic Energy | 1828.08060471 | Eh |
| Virial Ratio | 2.00331374 | |
| Dispersion correction | -0.020631608 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.09083 | -24.24384 | 1.84699 |
| y | 12.95539 | -12.26451 | 0.69088 |
| z | -4.01968 | 3.74801 | -0.27167 |
| μ [Debye] | 5.05971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1834.13839371 | Eh |
| Final Single Point Energy | -1834.15902532 | |
| CPCM Dielectric | -0.04040672 | Eh |
| Nuclear Repulsion | 2886.07464424 | Eh |
| Dispersion correction | -0.020631608 | Eh |
Report data
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