GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429054 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H14F3N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.790539 |
| S1 | O6 | 1.444640 |
| S1 | O7 | 1.451943 |
| S1 | N11 | 1.659849 |
| F2 | C23 | 1.336774 |
| F3 | C23 | 1.337254 |
| F4 | C23 | 1.335755 |
| O5 | C17 | 1.342699 |
| O5 | C19 | 1.409090 |
| O8 | C21 | 1.212843 |
| O9 | C25 | 1.320461 |
| O9 | C28 | 1.427433 |
| O10 | C26 | 1.320515 |
| O10 | C29 | 1.425092 |
| N11 | C21 | 1.366478 |
| N11 | H30 | 1.031545 |
| N12 | C16 | 1.311971 |
| N12 | C22 | 1.321577 |
| N13 | C21 | 1.376512 |
| N13 | C24 | 1.377900 |
| N13 | H36 | 1.012361 |
| N14 | C24 | 1.321645 |
| N14 | C25 | 1.328420 |
| N15 | C24 | 1.320519 |
| N15 | C26 | 1.325780 |
| C16 | C17 | 1.395747 |
| C17 | C18 | 1.391445 |
| C18 | C20 | 1.382511 |
| C18 | H31 | 1.080777 |
| C19 | C23 | 1.516396 |
| C19 | H33 | 1.091860 |
| C19 | H32 | 1.090538 |
| C20 | C22 | 1.386865 |
| C20 | H34 | 1.081291 |
| C22 | H35 | 1.082421 |
| C25 | C27 | 1.384626 |
| C26 | C27 | 1.391442 |
| C27 | H37 | 1.080432 |
| C28 | H38 | 1.087236 |
| C28 | H39 | 1.091149 |
| C28 | H40 | 1.090622 |
| C29 | H43 | 1.090490 |
| C29 | H41 | 1.090114 |
| C29 | H42 | 1.087131 |
Solvation input
| CPCM Dielectric | -0.05595797Eh |
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 | -1964.99210341 | Eh |
| Nuclear Repulsion | 3350.51528601 | Eh |
| Electronic Energy | -5315.50738942 | Eh |
| One Electron Energy | -9367.08282656 | Eh |
| Two Electron Energy | 4051.57543714 | Eh |
| Potential Energy | -3923.17667607 | Eh |
| Kinetic Energy | 1958.18457266 | Eh |
| Virial Ratio | 2.00347645 | |
| Dispersion correction | -0.025282677 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.06182 | -11.13602 | -0.07420 |
| y | 0.29192 | -2.99833 | -2.70641 |
| z | 0.28405 | 3.09384 | 3.37790 |
| μ [Debye] | 11.00348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99210341 | Eh |
| Final Single Point Energy | -1965.01738608 | |
| CPCM Dielectric | -0.05595797 | Eh |
| Nuclear Repulsion | 3350.51528601 | Eh |
| Dispersion correction | -0.025282677 | Eh |
Report data
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