GENERAL INFO
| Title: | flucetosulfuron_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425564 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H22FN5O8S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C19 | 1.775671 |
| S1 | N12 | 1.658305 |
| S1 | O4 | 1.451681 |
| S1 | O5 | 1.444171 |
| F2 | C18 | 1.398334 |
| O3 | C16 | 1.418162 |
| O3 | C24 | 1.330586 |
| O6 | C28 | 1.411978 |
| O6 | C26 | 1.389761 |
| O7 | C24 | 1.201527 |
| O8 | C25 | 1.210035 |
| O9 | C32 | 1.423707 |
| O9 | C29 | 1.319246 |
| O10 | C33 | 1.424774 |
| O10 | C30 | 1.320023 |
| N11 | C23 | 1.325096 |
| N11 | C17 | 1.322094 |
| N12 | C25 | 1.372137 |
| N12 | H41 | 1.031389 |
| N13 | C27 | 1.377088 |
| N13 | C25 | 1.374062 |
| N13 | H55 | 1.011482 |
| N14 | C29 | 1.329985 |
| N14 | C27 | 1.324280 |
| N15 | C30 | 1.325173 |
| N15 | C27 | 1.319834 |
| C16 | C18 | 1.526838 |
| C16 | C17 | 1.514876 |
| C16 | H34 | 1.090371 |
| C17 | C19 | 1.398436 |
| C18 | C20 | 1.507481 |
| C18 | H35 | 1.091070 |
| C19 | C21 | 1.387427 |
| C20 | H38 | 1.089969 |
| C20 | H37 | 1.089213 |
| C20 | H36 | 1.088408 |
| C21 | C22 | 1.381367 |
| C21 | H39 | 1.080597 |
| C22 | C23 | 1.383352 |
| C22 | H40 | 1.080275 |
| C23 | H42 | 1.083344 |
| C24 | C26 | 1.512025 |
| C26 | H44 | 1.099522 |
| C26 | H43 | 1.093713 |
| C28 | H45 | 1.095882 |
| C28 | H47 | 1.091724 |
| C28 | H46 | 1.089801 |
| C29 | C31 | 1.384806 |
| C30 | C31 | 1.389532 |
| C31 | H48 | 1.080215 |
| C32 | H51 | 1.090671 |
| C32 | H50 | 1.090056 |
| C32 | H49 | 1.086796 |
| C33 | H52 | 1.090396 |
| C33 | H53 | 1.090205 |
| C33 | H54 | 1.086796 |
Solvation input
| CPCM Dielectric | -0.04413100Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2072.99051794 | Eh |
| Nuclear Repulsion | 4161.23179216 | Eh |
| Electronic Energy | -6234.22231009 | Eh |
| One Electron Energy | -11125.29787935 | Eh |
| Two Electron Energy | 4891.07556926 | Eh |
| Potential Energy | -4138.45074028 | Eh |
| Kinetic Energy | 2065.46022234 | Eh |
| Virial Ratio | 2.00364582 | |
| Dispersion correction | -0.038414136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.81970 | 8.82286 | -0.99684 |
| y | 13.14740 | -11.68287 | 1.46454 |
| z | -9.86407 | 8.84111 | -1.02297 |
| μ [Debye] | 5.19983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.99051794 | Eh |
| Final Single Point Energy | -2073.02893207 | |
| CPCM Dielectric | -0.044131 | Eh |
| Nuclear Repulsion | 4161.23179216 | Eh |
| Dispersion correction | -0.038414136 | Eh |
Report data
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