GENERAL INFO
| Title: | cloransulam-methyl_CONF302_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430566 |
| 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 | 1.728310 |
| S2 | O5 | 1.443432 |
| S2 | N10 | 1.649635 |
| S2 | O6 | 1.445455 |
| S2 | C14 | 1.772306 |
| F3 | C23 | 1.322804 |
| O4 | C26 | 1.448875 |
| O4 | C18 | 1.294507 |
| O7 | C28 | 1.428766 |
| O7 | C25 | 1.319532 |
| O8 | C25 | 1.203224 |
| N9 | C15 | 1.374676 |
| N9 | C18 | 1.362128 |
| N9 | N11 | 1.339215 |
| N10 | H29 | 1.016570 |
| N10 | C16 | 1.409827 |
| N11 | C14 | 1.305143 |
| N12 | C15 | 1.318704 |
| N12 | C14 | 1.335184 |
| N13 | C23 | 1.332008 |
| N13 | C18 | 1.292651 |
| C15 | C20 | 1.402463 |
| C16 | C19 | 1.394700 |
| C16 | C17 | 1.396266 |
| C17 | C25 | 1.493345 |
| C17 | C21 | 1.389496 |
| C19 | C22 | 1.383740 |
| C20 | C23 | 1.358867 |
| C20 | H30 | 1.079151 |
| C21 | H31 | 1.081324 |
| C21 | C24 | 1.384849 |
| C22 | C24 | 1.383891 |
| C22 | H32 | 1.081445 |
| C24 | H33 | 1.081180 |
| C26 | H35 | 1.090668 |
| C26 | C27 | 1.503853 |
| C26 | H34 | 1.090460 |
| C27 | H38 | 1.089794 |
| C27 | H36 | 1.089919 |
| C27 | H37 | 1.089719 |
| C28 | H40 | 1.086347 |
| C28 | H39 | 1.089885 |
| C28 | H41 | 1.090100 |
Solvation input
| CPCM Dielectric | -0.04643399Eh |
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 | -2187.70305520 | Eh |
| Nuclear Repulsion | 3171.57223885 | Eh |
| Electronic Energy | -5359.27529405 | Eh |
| One Electron Energy | -9313.48622779 | Eh |
| Two Electron Energy | 3954.21093374 | Eh |
| Potential Energy | -4368.74518854 | Eh |
| Kinetic Energy | 2181.04213334 | Eh |
| Virial Ratio | 2.00305401 | |
| Dispersion correction | -0.023331913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.51051 | -0.83459 | -1.34510 |
| y | -4.19162 | 5.88814 | 1.69652 |
| z | 4.35235 | -7.02373 | -2.67138 |
| μ [Debye] | 8.74015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7030552 | Eh |
| Final Single Point Energy | -2187.72638712 | |
| CPCM Dielectric | -0.04643399 | Eh |
| Nuclear Repulsion | 3171.57223885 | Eh |
| Dispersion correction | -0.023331913 | Eh |
Report data
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