GENERAL INFO
| Title: | flupyrsulfuron_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426363 |
| 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 | 1.803152 |
| S1 | N13 | 1.654019 |
| S1 | O5 | 1.447226 |
| S1 | O6 | 1.444721 |
| F2 | C23 | 1.333629 |
| F3 | C23 | 1.334044 |
| F4 | C23 | 1.332133 |
| O7 | C29 | 1.432620 |
| O7 | C22 | 1.312299 |
| O8 | C22 | 1.202385 |
| O9 | C24 | 1.210171 |
| O10 | C30 | 1.425066 |
| O10 | C26 | 1.319546 |
| O11 | C31 | 1.425542 |
| O11 | C27 | 1.319089 |
| N12 | C19 | 1.321429 |
| N12 | C17 | 1.306250 |
| N13 | C24 | 1.376632 |
| N13 | H45 | 1.032046 |
| N14 | C25 | 1.378886 |
| N14 | C24 | 1.372674 |
| N14 | H34 | 1.011865 |
| N15 | C26 | 1.325585 |
| N15 | C25 | 1.318801 |
| N16 | C27 | 1.329720 |
| N16 | C25 | 1.321769 |
| C17 | C18 | 1.389022 |
| C18 | C22 | 1.490812 |
| C18 | C20 | 1.386861 |
| C19 | C23 | 1.505313 |
| C19 | C21 | 1.381894 |
| C20 | C21 | 1.386706 |
| C20 | H32 | 1.081400 |
| C21 | H33 | 1.079929 |
| C26 | C28 | 1.390480 |
| C27 | C28 | 1.384563 |
| C28 | H35 | 1.080218 |
| C29 | H37 | 1.089627 |
| C29 | H36 | 1.089456 |
| C29 | H38 | 1.085796 |
| C30 | H40 | 1.090137 |
| C30 | H39 | 1.090120 |
| C30 | H41 | 1.086881 |
| C31 | H42 | 1.090807 |
| C31 | H43 | 1.090478 |
| C31 | H44 | 1.086636 |
Solvation input
| CPCM Dielectric | -0.04683623Eh |
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 | -2078.34815100 | Eh |
| Nuclear Repulsion | 3609.59529437 | Eh |
| Electronic Energy | -5687.94344536 | Eh |
| One Electron Energy | -10039.21160350 | Eh |
| Two Electron Energy | 4351.26815814 | Eh |
| Potential Energy | -4149.58404806 | Eh |
| Kinetic Energy | 2071.23589707 | Eh |
| Virial Ratio | 2.00343382 | |
| Dispersion correction | -0.024686681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.96575 | -0.27480 | 0.69094 |
| y | 14.32495 | -16.71584 | -2.39089 |
| z | 5.44932 | -4.93338 | 0.51594 |
| μ [Debye] | 6.46035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.348151 | Eh |
| Final Single Point Energy | -2078.37283768 | |
| CPCM Dielectric | -0.04683623 | Eh |
| Nuclear Repulsion | 3609.59529437 | Eh |
| Dispersion correction | -0.024686681 | Eh |
Report data
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