GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429063 |
| 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 | 1.661401 |
| S1 | O6 | 1.450722 |
| S1 | C16 | 1.788763 |
| S1 | O7 | 1.443796 |
| F2 | C23 | 1.337674 |
| F3 | C23 | 1.336541 |
| F4 | C23 | 1.336026 |
| O5 | C17 | 1.341438 |
| O5 | C19 | 1.408396 |
| O8 | C21 | 1.212083 |
| O9 | C25 | 1.319878 |
| O9 | C28 | 1.426222 |
| O10 | C26 | 1.320321 |
| O10 | C29 | 1.424640 |
| N11 | H30 | 1.030046 |
| N11 | C21 | 1.368195 |
| N12 | C22 | 1.321548 |
| N12 | C16 | 1.311943 |
| N13 | C24 | 1.377486 |
| N13 | C21 | 1.376152 |
| N13 | H36 | 1.012287 |
| N14 | C24 | 1.321097 |
| N14 | C25 | 1.328255 |
| N15 | C24 | 1.320082 |
| N15 | C26 | 1.325244 |
| C16 | C17 | 1.396708 |
| C17 | C18 | 1.391476 |
| C18 | H31 | 1.080724 |
| C18 | C20 | 1.382593 |
| C19 | C23 | 1.515636 |
| C19 | H32 | 1.091674 |
| C19 | H33 | 1.090618 |
| C20 | C22 | 1.386883 |
| C20 | H34 | 1.081243 |
| C22 | H35 | 1.082354 |
| C25 | C27 | 1.384669 |
| C26 | C27 | 1.390881 |
| C27 | H37 | 1.080356 |
| C28 | H39 | 1.086995 |
| C28 | H38 | 1.090549 |
| C28 | H40 | 1.090543 |
| C29 | H42 | 1.086966 |
| C29 | H43 | 1.090294 |
| C29 | H41 | 1.090159 |
Solvation input
| CPCM Dielectric | -0.05674637Eh |
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 | -1964.99371440 | Eh |
| Nuclear Repulsion | 3340.12294563 | Eh |
| Electronic Energy | -5305.11666003 | Eh |
| One Electron Energy | -9346.11839202 | Eh |
| Two Electron Energy | 4041.00173199 | Eh |
| Potential Energy | -3923.19874403 | Eh |
| Kinetic Energy | 1958.20502963 | Eh |
| Virial Ratio | 2.00346679 | |
| Dispersion correction | -0.025079020 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.23084 | -11.39373 | -1.16289 |
| y | -1.70653 | -1.52444 | -3.23097 |
| z | -0.10832 | -2.42876 | -2.53708 |
| μ [Debye] | 10.85211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.9937144 | Eh |
| Final Single Point Energy | -1965.01879342 | |
| CPCM Dielectric | -0.05674637 | Eh |
| Nuclear Repulsion | 3340.12294563 | Eh |
| Dispersion correction | -0.025079020 | Eh |
Report data
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