GENERAL INFO
| Title: | triflusulfuron_CONF639_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428594 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19F3N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.782879 |
| S1 | N11 | 1.668328 |
| S1 | O5 | 1.453803 |
| S1 | O6 | 1.444356 |
| F2 | C33 | 1.335290 |
| F3 | C33 | 1.337473 |
| F4 | C33 | 1.336328 |
| O7 | C31 | 1.430656 |
| O7 | C24 | 1.314929 |
| O8 | C24 | 1.204171 |
| O9 | C25 | 1.211718 |
| O10 | C32 | 1.415492 |
| O10 | C28 | 1.323000 |
| N11 | C25 | 1.364524 |
| N11 | H52 | 1.028625 |
| N12 | C25 | 1.378697 |
| N12 | C26 | 1.371672 |
| N12 | H40 | 1.012816 |
| N13 | C30 | 1.446643 |
| N13 | C29 | 1.446195 |
| N13 | C27 | 1.332886 |
| N14 | C27 | 1.343461 |
| N14 | C26 | 1.311440 |
| N15 | C26 | 1.330960 |
| N15 | C28 | 1.324920 |
| N16 | C27 | 1.342634 |
| N16 | C28 | 1.306596 |
| C17 | C18 | 1.402704 |
| C17 | C19 | 1.401376 |
| C18 | C22 | 1.501337 |
| C18 | C20 | 1.396856 |
| C19 | C24 | 1.498731 |
| C19 | C21 | 1.384577 |
| C20 | C23 | 1.379947 |
| C20 | H34 | 1.082310 |
| C21 | C23 | 1.384159 |
| C21 | H35 | 1.082183 |
| C22 | H37 | 1.089362 |
| C22 | H36 | 1.088458 |
| C22 | H38 | 1.086231 |
| C23 | H39 | 1.081816 |
| C29 | H43 | 1.091857 |
| C29 | H42 | 1.091543 |
| C29 | H41 | 1.083794 |
| C30 | H46 | 1.091835 |
| C30 | H44 | 1.091470 |
| C30 | H45 | 1.083747 |
| C31 | H48 | 1.089506 |
| C31 | H47 | 1.089405 |
| C31 | H49 | 1.086203 |
| C32 | C33 | 1.509157 |
| C32 | H51 | 1.093026 |
| C32 | H50 | 1.091178 |
Solvation input
| CPCM Dielectric | -0.04423700Eh |
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 | -2137.15460806 | Eh |
| Nuclear Repulsion | 3983.20488369 | Eh |
| Electronic Energy | -6120.35949174 | Eh |
| One Electron Energy | -10861.96839624 | Eh |
| Two Electron Energy | 4741.60890449 | Eh |
| Potential Energy | -4266.69932293 | Eh |
| Kinetic Energy | 2129.54471488 | Eh |
| Virial Ratio | 2.00357348 | |
| Dispersion correction | -0.030512825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.18621 | -0.77867 | -0.96489 |
| y | -27.78440 | 26.40124 | -1.38316 |
| z | 11.46953 | -9.08449 | 2.38504 |
| μ [Debye] | 7.42474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15460806 | Eh |
| Final Single Point Energy | -2137.18512088 | |
| CPCM Dielectric | -0.044237 | Eh |
| Nuclear Repulsion | 3983.20488369 | Eh |
| Dispersion correction | -0.030512825 | Eh |
Report data
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