GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429076 |
| 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 | N11 | 1.661970 |
| S1 | O7 | 1.450379 |
| S1 | C16 | 1.791379 |
| S1 | O6 | 1.443586 |
| F2 | C23 | 1.336386 |
| F3 | C23 | 1.336415 |
| F4 | C23 | 1.338396 |
| O5 | C17 | 1.342374 |
| O5 | C19 | 1.409708 |
| O8 | C21 | 1.212434 |
| O9 | C28 | 1.426318 |
| O9 | C25 | 1.319225 |
| O10 | C26 | 1.320335 |
| O10 | C29 | 1.424477 |
| N11 | H30 | 1.029939 |
| N11 | C21 | 1.368683 |
| N12 | C22 | 1.322001 |
| N12 | C16 | 1.311950 |
| N13 | C24 | 1.377969 |
| N13 | C21 | 1.375188 |
| N13 | H36 | 1.012083 |
| N14 | C24 | 1.322160 |
| N14 | C25 | 1.329686 |
| N15 | C24 | 1.320024 |
| N15 | C26 | 1.325546 |
| C16 | C17 | 1.396642 |
| C17 | C18 | 1.391439 |
| C18 | H31 | 1.080846 |
| C18 | C20 | 1.383063 |
| C19 | H33 | 1.091435 |
| C19 | C23 | 1.515650 |
| C19 | H32 | 1.093000 |
| C20 | H34 | 1.081240 |
| C20 | C22 | 1.387095 |
| C22 | H35 | 1.082444 |
| C25 | C27 | 1.385353 |
| C26 | C27 | 1.390635 |
| C27 | H37 | 1.080524 |
| C28 | H39 | 1.090509 |
| C28 | H40 | 1.087135 |
| C28 | H38 | 1.090604 |
| C29 | H43 | 1.090508 |
| C29 | H41 | 1.087169 |
| C29 | H42 | 1.090675 |
Solvation input
| CPCM Dielectric | -0.05722353Eh |
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 | -1964.99392925 | Eh |
| Nuclear Repulsion | 3288.95116412 | Eh |
| Electronic Energy | -5253.94509337 | Eh |
| One Electron Energy | -9242.74140361 | Eh |
| Two Electron Energy | 3988.79631025 | Eh |
| Potential Energy | -3923.17392375 | Eh |
| Kinetic Energy | 1958.17999450 | Eh |
| Virial Ratio | 2.00347973 | |
| Dispersion correction | -0.024769261 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.31500 | -15.64986 | 0.66514 |
| y | -9.73830 | 5.29211 | -4.44619 |
| z | -10.27209 | 11.94143 | 1.66934 |
| μ [Debye] | 12.18943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99392925 | Eh |
| Final Single Point Energy | -1965.01869851 | |
| CPCM Dielectric | -0.05722353 | Eh |
| Nuclear Repulsion | 3288.95116412 | Eh |
| Dispersion correction | -0.024769261 | Eh |
Report data
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