GENERAL INFO
| Title: | cloransulam-methyl_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430598 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13ClFN5O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.721210 |
| S2 | O6 | 1.441857 |
| S2 | C14 | 1.778204 |
| S2 | O5 | 1.445691 |
| S2 | N10 | 1.658332 |
| F3 | C23 | 1.322614 |
| O4 | C26 | 1.449861 |
| O4 | C18 | 1.294818 |
| O7 | C28 | 1.432348 |
| O7 | C25 | 1.318564 |
| O8 | C25 | 1.206172 |
| N9 | C15 | 1.373154 |
| N9 | C18 | 1.361723 |
| N9 | N11 | 1.339380 |
| N10 | C16 | 1.415080 |
| N10 | H29 | 1.016156 |
| N11 | C14 | 1.307853 |
| N12 | C14 | 1.333712 |
| N12 | C15 | 1.319644 |
| N13 | C18 | 1.292526 |
| N13 | C23 | 1.331338 |
| C15 | C20 | 1.401397 |
| C16 | C17 | 1.403328 |
| C16 | C19 | 1.394377 |
| C17 | C21 | 1.388929 |
| C17 | C25 | 1.492630 |
| C19 | C22 | 1.387077 |
| C20 | H30 | 1.079230 |
| C20 | C23 | 1.358878 |
| C21 | C24 | 1.383972 |
| C21 | H31 | 1.081592 |
| C22 | C24 | 1.382932 |
| C22 | H32 | 1.081482 |
| C24 | H33 | 1.081414 |
| C26 | H34 | 1.090770 |
| C26 | H35 | 1.090477 |
| C26 | C27 | 1.503699 |
| C27 | H37 | 1.090028 |
| C27 | H38 | 1.090089 |
| C27 | H36 | 1.089910 |
| C28 | H41 | 1.085741 |
| C28 | H39 | 1.089519 |
| C28 | H40 | 1.088536 |
Solvation input
| CPCM Dielectric | -0.04138677Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| 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 | -2187.70077643 | Eh |
| Nuclear Repulsion | 3267.54987241 | Eh |
| Electronic Energy | -5455.25064885 | Eh |
| One Electron Energy | -9504.87486979 | Eh |
| Two Electron Energy | 4049.62422095 | Eh |
| Potential Energy | -4368.72488676 | Eh |
| Kinetic Energy | 2181.02411033 | Eh |
| Virial Ratio | 2.00306125 | |
| Dispersion correction | -0.026671594 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.84013 | 17.95186 | -1.88826 |
| y | -22.70575 | 20.18597 | -2.51977 |
| z | -4.77858 | 2.27317 | -2.50541 |
| μ [Debye] | 10.22798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70077643 | Eh |
| Final Single Point Energy | -2187.72744803 | |
| CPCM Dielectric | -0.04138677 | Eh |
| Nuclear Repulsion | 3267.54987241 | Eh |
| Dispersion correction | -0.026671594 | Eh |
Report data
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