GENERAL INFO
| Title: | flupyrsulfuron_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426351 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14F3N5O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.797819 |
| S1 | N13 | 1.652365 |
| S1 | O5 | 1.447171 |
| S1 | O6 | 1.445595 |
| F2 | C23 | 1.335283 |
| F3 | C23 | 1.333337 |
| F4 | C23 | 1.333045 |
| O7 | C29 | 1.433240 |
| O7 | C22 | 1.312647 |
| O8 | C22 | 1.201456 |
| O9 | C24 | 1.210697 |
| O10 | C30 | 1.425157 |
| O10 | C26 | 1.319542 |
| O11 | C31 | 1.425518 |
| O11 | C27 | 1.319139 |
| N12 | C19 | 1.320563 |
| N12 | C17 | 1.307570 |
| N13 | C24 | 1.373918 |
| N13 | H45 | 1.031190 |
| N14 | C25 | 1.379071 |
| N14 | C24 | 1.372025 |
| N14 | H34 | 1.011839 |
| N15 | C26 | 1.325590 |
| N15 | C25 | 1.318633 |
| N16 | C27 | 1.329897 |
| N16 | C25 | 1.321902 |
| C17 | C18 | 1.387416 |
| C18 | C22 | 1.493826 |
| C18 | C20 | 1.387242 |
| C19 | C23 | 1.505420 |
| C19 | C21 | 1.383119 |
| C20 | C21 | 1.385667 |
| C20 | H32 | 1.081496 |
| C21 | H33 | 1.080015 |
| C26 | C28 | 1.390514 |
| C27 | C28 | 1.384532 |
| C28 | H35 | 1.080237 |
| C29 | H37 | 1.089839 |
| C29 | H38 | 1.089745 |
| C29 | H36 | 1.086291 |
| C30 | H40 | 1.090184 |
| C30 | H41 | 1.090150 |
| C30 | H39 | 1.086874 |
| C31 | H43 | 1.090938 |
| C31 | H44 | 1.090618 |
| C31 | H42 | 1.086869 |
Solvation input
| CPCM Dielectric | -0.04590524Eh |
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 | -2078.34833702 | Eh |
| Nuclear Repulsion | 3577.83189282 | Eh |
| Electronic Energy | -5656.18022984 | Eh |
| One Electron Energy | -9975.64043710 | Eh |
| Two Electron Energy | 4319.46020726 | Eh |
| Potential Energy | -4149.57548651 | Eh |
| Kinetic Energy | 2071.22714948 | Eh |
| Virial Ratio | 2.00343815 | |
| Dispersion correction | -0.024157480 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.91048 | -1.04597 | 0.86451 |
| y | 19.08170 | -20.68942 | -1.60772 |
| z | 6.45181 | -4.79750 | 1.65431 |
| μ [Debye] | 6.26175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34833702 | Eh |
| Final Single Point Energy | -2078.3724945 | |
| CPCM Dielectric | -0.04590524 | Eh |
| Nuclear Repulsion | 3577.83189282 | Eh |
| Dispersion correction | -0.024157480 | Eh |
Report data
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