GENERAL INFO
| Title: | flucetosulfuron_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425572 |
| 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 | 1.775884 |
| S1 | N12 | 1.659580 |
| S1 | O4 | 1.451577 |
| S1 | O5 | 1.444658 |
| F2 | C18 | 1.398884 |
| O3 | C16 | 1.417488 |
| O3 | C24 | 1.323786 |
| O6 | C28 | 1.412034 |
| O6 | C26 | 1.390649 |
| O7 | C24 | 1.204354 |
| O8 | C25 | 1.210767 |
| O9 | C32 | 1.423867 |
| O9 | C29 | 1.319998 |
| O10 | C33 | 1.425063 |
| O10 | C30 | 1.320142 |
| N11 | C23 | 1.324720 |
| N11 | C17 | 1.321911 |
| N12 | C25 | 1.374148 |
| N12 | H41 | 1.030493 |
| N13 | C27 | 1.379044 |
| N13 | C25 | 1.373407 |
| N13 | H55 | 1.012140 |
| N14 | C29 | 1.329697 |
| N14 | C27 | 1.324278 |
| N15 | C30 | 1.324680 |
| N15 | C27 | 1.318756 |
| C16 | C18 | 1.527261 |
| C16 | C17 | 1.516255 |
| C16 | H34 | 1.090447 |
| C17 | C19 | 1.399241 |
| C18 | C20 | 1.507616 |
| C18 | H35 | 1.091024 |
| C19 | C21 | 1.387492 |
| C20 | H38 | 1.090047 |
| C20 | H37 | 1.089012 |
| C20 | H36 | 1.088557 |
| C21 | C22 | 1.381733 |
| C21 | H39 | 1.080327 |
| C22 | C23 | 1.383081 |
| C22 | H40 | 1.080272 |
| C23 | H42 | 1.083182 |
| C24 | C26 | 1.514493 |
| C26 | H44 | 1.097544 |
| C26 | H43 | 1.095439 |
| C28 | H45 | 1.096290 |
| C28 | H47 | 1.095229 |
| C28 | H46 | 1.089463 |
| C29 | C31 | 1.384727 |
| C30 | C31 | 1.390273 |
| C31 | H48 | 1.080098 |
| C32 | H49 | 1.090936 |
| C32 | H51 | 1.090078 |
| C32 | H50 | 1.086839 |
| C33 | H54 | 1.090286 |
| C33 | H52 | 1.090018 |
| C33 | H53 | 1.086879 |
Solvation input
| CPCM Dielectric | -0.04306958Eh |
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 | -2072.98781169 | Eh |
| Nuclear Repulsion | 4173.00104798 | Eh |
| Electronic Energy | -6245.98885968 | Eh |
| One Electron Energy | -11148.99434587 | Eh |
| Two Electron Energy | 4903.00548619 | Eh |
| Potential Energy | -4138.44508382 | Eh |
| Kinetic Energy | 2065.45727212 | Eh |
| Virial Ratio | 2.00364594 | |
| Dispersion correction | -0.038376553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.77415 | 3.16670 | -0.60744 |
| y | 15.32996 | -14.34518 | 0.98478 |
| z | -14.18917 | 11.94509 | -2.24408 |
| μ [Debye] | 6.41755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.98781169 | Eh |
| Final Single Point Energy | -2073.02618825 | |
| CPCM Dielectric | -0.04306958 | Eh |
| Nuclear Repulsion | 4173.00104798 | Eh |
| Dispersion correction | -0.038376553 | Eh |
Report data
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