GENERAL INFO
| Title: | cloransulam-methyl_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430596 |
| 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 | 1.721564 |
| S2 | O5 | 1.444146 |
| S2 | C14 | 1.777243 |
| S2 | O6 | 1.443295 |
| S2 | N10 | 1.655344 |
| F3 | C23 | 1.323121 |
| O4 | C26 | 1.448990 |
| O4 | C18 | 1.293455 |
| O7 | C28 | 1.432062 |
| O7 | C25 | 1.318578 |
| O8 | C25 | 1.206518 |
| N9 | N11 | 1.336750 |
| N9 | C18 | 1.361280 |
| N9 | C15 | 1.372524 |
| N10 | H29 | 1.015829 |
| N10 | C16 | 1.413902 |
| N11 | C14 | 1.307530 |
| N12 | C15 | 1.321967 |
| N12 | C14 | 1.336036 |
| N13 | C23 | 1.332178 |
| N13 | C18 | 1.292358 |
| C15 | C20 | 1.402772 |
| C16 | C17 | 1.403113 |
| C16 | C19 | 1.394344 |
| C17 | C21 | 1.388934 |
| C17 | C25 | 1.491722 |
| C19 | C22 | 1.386919 |
| C20 | H30 | 1.079368 |
| C20 | C23 | 1.360110 |
| C21 | C24 | 1.384012 |
| C21 | H31 | 1.081552 |
| C22 | C24 | 1.383080 |
| C22 | H32 | 1.081394 |
| C24 | H33 | 1.081487 |
| C26 | H35 | 1.090685 |
| C26 | C27 | 1.504499 |
| C26 | H34 | 1.090547 |
| C27 | H36 | 1.089874 |
| C27 | H38 | 1.090003 |
| C27 | H37 | 1.090221 |
| C28 | H41 | 1.089893 |
| C28 | H40 | 1.086335 |
| C28 | H39 | 1.089734 |
Solvation input
| CPCM Dielectric | -0.04231125Eh |
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 | -2187.70052248 | Eh |
| Nuclear Repulsion | 3292.39399731 | Eh |
| Electronic Energy | -5480.09451979 | Eh |
| One Electron Energy | -9554.57090746 | Eh |
| Two Electron Energy | 4074.47638767 | Eh |
| Potential Energy | -4368.72444277 | Eh |
| Kinetic Energy | 2181.02392029 | Eh |
| Virial Ratio | 2.00306122 | |
| Dispersion correction | -0.027122857 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.76287 | 7.41077 | -1.35210 |
| y | -6.62886 | 4.55655 | -2.07232 |
| z | -19.96697 | 16.94913 | -3.01784 |
| μ [Debye] | 9.91953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70052248 | Eh |
| Final Single Point Energy | -2187.72764534 | |
| CPCM Dielectric | -0.04231125 | Eh |
| Nuclear Repulsion | 3292.39399731 | Eh |
| Dispersion correction | -0.027122857 | Eh |
Report data
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