GENERAL INFO
| Title: | flupyrsulfuron_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426356 |
| 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 | 1.799640 |
| S1 | N13 | 1.652560 |
| S1 | O5 | 1.447307 |
| S1 | O6 | 1.445320 |
| F2 | C23 | 1.334696 |
| F3 | C23 | 1.332749 |
| F4 | C23 | 1.332164 |
| O7 | C29 | 1.432743 |
| O7 | C22 | 1.311898 |
| O8 | C22 | 1.201554 |
| O9 | C24 | 1.210602 |
| O10 | C30 | 1.425566 |
| O10 | C26 | 1.319082 |
| O11 | C31 | 1.424975 |
| O11 | C27 | 1.319407 |
| N12 | C19 | 1.320774 |
| N12 | C17 | 1.306896 |
| N13 | C24 | 1.375057 |
| N13 | H45 | 1.031684 |
| N14 | C25 | 1.378929 |
| N14 | C24 | 1.372324 |
| N14 | H34 | 1.011842 |
| N15 | C26 | 1.329545 |
| N15 | C25 | 1.321677 |
| N16 | C27 | 1.325743 |
| N16 | C25 | 1.318702 |
| C17 | C18 | 1.387775 |
| C18 | C22 | 1.492501 |
| C18 | C20 | 1.387254 |
| C19 | C23 | 1.505319 |
| C19 | C21 | 1.382580 |
| C20 | C21 | 1.386080 |
| C20 | H32 | 1.081390 |
| C21 | H33 | 1.079933 |
| C26 | C28 | 1.384380 |
| C27 | C28 | 1.390510 |
| C28 | H35 | 1.080201 |
| C29 | H37 | 1.089534 |
| C29 | H38 | 1.089522 |
| C29 | H36 | 1.085600 |
| C30 | H41 | 1.090779 |
| C30 | H40 | 1.090728 |
| C30 | H39 | 1.086623 |
| C31 | H44 | 1.090068 |
| C31 | H42 | 1.090010 |
| C31 | H43 | 1.086839 |
Solvation input
| CPCM Dielectric | -0.04629178Eh |
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 | -2078.34814727 | Eh |
| Nuclear Repulsion | 3593.22340146 | Eh |
| Electronic Energy | -5671.57154873 | Eh |
| One Electron Energy | -10006.43942247 | Eh |
| Two Electron Energy | 4334.86787373 | Eh |
| Potential Energy | -4149.59214365 | Eh |
| Kinetic Energy | 2071.24399638 | Eh |
| Virial Ratio | 2.00342990 | |
| Dispersion correction | -0.024432391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.71351 | -1.89194 | 0.82157 |
| y | 14.29490 | -16.58987 | -2.29498 |
| z | 10.25148 | -9.73927 | 0.51221 |
| μ [Debye] | 6.33120 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34814727 | Eh |
| Final Single Point Energy | -2078.37257966 | |
| CPCM Dielectric | -0.04629178 | Eh |
| Nuclear Repulsion | 3593.22340146 | Eh |
| Dispersion correction | -0.024432391 | Eh |
Report data
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