GENERAL INFO
| Title: | flucetosulfuron_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/425566 |
| 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 | 1.774902 |
| S1 | N12 | 1.658040 |
| S1 | O4 | 1.451844 |
| S1 | O5 | 1.445001 |
| F2 | C18 | 1.398943 |
| O3 | C16 | 1.417198 |
| O3 | C24 | 1.324139 |
| O6 | C28 | 1.411615 |
| O6 | C26 | 1.390631 |
| O7 | C24 | 1.204390 |
| O8 | C25 | 1.210550 |
| O9 | C32 | 1.423556 |
| O9 | C29 | 1.319714 |
| O10 | C33 | 1.424995 |
| O10 | C30 | 1.319755 |
| N11 | C23 | 1.324900 |
| N11 | C17 | 1.322254 |
| N12 | C25 | 1.372502 |
| N12 | H41 | 1.031436 |
| N13 | C27 | 1.377290 |
| N13 | C25 | 1.373339 |
| N13 | H55 | 1.011546 |
| N14 | C29 | 1.329811 |
| N14 | C27 | 1.324340 |
| N15 | C30 | 1.324897 |
| N15 | C27 | 1.319451 |
| C16 | C18 | 1.526797 |
| C16 | C17 | 1.515762 |
| C16 | H34 | 1.090208 |
| C17 | C19 | 1.398362 |
| C18 | C20 | 1.507632 |
| C18 | H35 | 1.091188 |
| C19 | C21 | 1.387367 |
| C20 | H38 | 1.090070 |
| C20 | H37 | 1.089388 |
| C20 | H36 | 1.088523 |
| C21 | C22 | 1.381454 |
| C21 | H39 | 1.080521 |
| C22 | C23 | 1.383296 |
| C22 | H40 | 1.080287 |
| C23 | H42 | 1.083301 |
| C24 | C26 | 1.513952 |
| C26 | H44 | 1.097676 |
| C26 | H43 | 1.095182 |
| C28 | H46 | 1.096175 |
| C28 | H45 | 1.095000 |
| C28 | H47 | 1.089439 |
| C29 | C31 | 1.384597 |
| C30 | C31 | 1.390080 |
| C31 | H48 | 1.080169 |
| C32 | H50 | 1.090807 |
| C32 | H49 | 1.090161 |
| C32 | H51 | 1.086815 |
| C33 | H52 | 1.090134 |
| C33 | H53 | 1.090085 |
| C33 | H54 | 1.086894 |
Solvation input
| CPCM Dielectric | -0.04336002Eh |
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 | -2072.99008538 | Eh |
| Nuclear Repulsion | 4130.64779401 | Eh |
| Electronic Energy | -6203.63787939 | Eh |
| One Electron Energy | -11064.37038314 | Eh |
| Two Electron Energy | 4860.73250375 | Eh |
| Potential Energy | -4138.44821520 | Eh |
| Kinetic Energy | 2065.45812983 | Eh |
| Virial Ratio | 2.00364663 | |
| Dispersion correction | -0.037082449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.68865 | 2.19066 | -0.49799 |
| y | 15.09711 | -14.20549 | 0.89162 |
| z | -13.52685 | 11.39855 | -2.12830 |
| μ [Debye] | 6.00029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2072.99008538 | Eh |
| Final Single Point Energy | -2073.02716783 | |
| CPCM Dielectric | -0.04336002 | Eh |
| Nuclear Repulsion | 4130.64779401 | Eh |
| Dispersion correction | -0.037082449 | Eh |
Report data
This HTML file
