GENERAL INFO
| Title: | flupyrsulfuron_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426343 |
| 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 | 1.807469 |
| S1 | N13 | 1.652613 |
| S1 | O5 | 1.447536 |
| S1 | O6 | 1.445070 |
| F2 | C23 | 1.332475 |
| F3 | C23 | 1.335299 |
| F4 | C23 | 1.332752 |
| O7 | C29 | 1.431093 |
| O7 | C22 | 1.314687 |
| O8 | C22 | 1.201485 |
| O9 | C24 | 1.210018 |
| O10 | C30 | 1.425510 |
| O10 | C26 | 1.319231 |
| O11 | C31 | 1.425043 |
| O11 | C27 | 1.319560 |
| N12 | C19 | 1.321653 |
| N12 | C17 | 1.306516 |
| N13 | C24 | 1.375411 |
| N13 | H45 | 1.032233 |
| N14 | C25 | 1.379024 |
| N14 | C24 | 1.373527 |
| N14 | H34 | 1.011901 |
| N15 | C26 | 1.329672 |
| N15 | C25 | 1.322102 |
| N16 | C27 | 1.325650 |
| N16 | C25 | 1.318773 |
| C17 | C18 | 1.390587 |
| C18 | C22 | 1.489532 |
| C18 | C20 | 1.385997 |
| C19 | C23 | 1.505575 |
| C19 | C21 | 1.382131 |
| C20 | C21 | 1.385813 |
| C20 | H32 | 1.081622 |
| C21 | H33 | 1.079904 |
| C26 | C28 | 1.384355 |
| C27 | C28 | 1.390617 |
| C28 | H35 | 1.080187 |
| C29 | H37 | 1.089827 |
| C29 | H36 | 1.089698 |
| C29 | H38 | 1.085963 |
| C30 | H41 | 1.090832 |
| C30 | H40 | 1.090689 |
| C30 | H39 | 1.086772 |
| C31 | H44 | 1.090143 |
| C31 | H42 | 1.090132 |
| C31 | H43 | 1.086916 |
Solvation input
| CPCM Dielectric | -0.04290691Eh |
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 | -2078.34850957 | Eh |
| Nuclear Repulsion | 3617.03464125 | Eh |
| Electronic Energy | -5695.38315082 | Eh |
| One Electron Energy | -10053.58614094 | Eh |
| Two Electron Energy | 4358.20299012 | Eh |
| Potential Energy | -4149.57960409 | Eh |
| Kinetic Energy | 2071.23109452 | Eh |
| Virial Ratio | 2.00343632 | |
| Dispersion correction | -0.025110026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.04387 | -1.69883 | 1.34504 |
| y | 19.32188 | -20.15289 | -0.83100 |
| z | 2.04602 | -3.47426 | -1.42824 |
| μ [Debye] | 5.41562 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34850957 | Eh |
| Final Single Point Energy | -2078.37361959 | |
| CPCM Dielectric | -0.04290691 | Eh |
| Nuclear Repulsion | 3617.03464125 | Eh |
| Dispersion correction | -0.025110026 | Eh |
Report data
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