GENERAL INFO
| Title: | cloransulam-methyl_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430571 |
| 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 | 1.722002 |
| S2 | O5 | 1.443611 |
| S2 | O6 | 1.443379 |
| S2 | C14 | 1.776500 |
| S2 | N10 | 1.655311 |
| F3 | C23 | 1.322659 |
| O4 | C18 | 1.294040 |
| O4 | C26 | 1.448999 |
| O7 | C25 | 1.319300 |
| O7 | C28 | 1.431709 |
| O8 | C25 | 1.209030 |
| N9 | C18 | 1.361361 |
| N9 | C15 | 1.374643 |
| N9 | N11 | 1.337875 |
| N10 | C16 | 1.412665 |
| N10 | H29 | 1.017211 |
| N11 | C14 | 1.307846 |
| N12 | C15 | 1.320755 |
| N12 | C14 | 1.334096 |
| N13 | C18 | 1.292546 |
| N13 | C23 | 1.331444 |
| C15 | C20 | 1.402963 |
| C16 | C17 | 1.404780 |
| C16 | C19 | 1.393984 |
| C17 | C21 | 1.390629 |
| C17 | C25 | 1.489163 |
| C19 | C22 | 1.386502 |
| C20 | H30 | 1.079406 |
| C20 | C23 | 1.360519 |
| C21 | C24 | 1.384180 |
| C21 | H31 | 1.080583 |
| C22 | C24 | 1.382757 |
| C22 | H32 | 1.081490 |
| C24 | H33 | 1.081468 |
| C26 | H35 | 1.087959 |
| C26 | H34 | 1.090379 |
| C26 | C27 | 1.507573 |
| C27 | H37 | 1.090031 |
| C27 | H38 | 1.089764 |
| C27 | H36 | 1.091470 |
| C28 | H39 | 1.090799 |
| C28 | H41 | 1.086323 |
| C28 | H40 | 1.090393 |
Solvation input
| CPCM Dielectric | -0.04601907Eh |
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 | -2187.70142015 | Eh |
| Nuclear Repulsion | 3279.47595892 | Eh |
| Electronic Energy | -5467.17737907 | Eh |
| One Electron Energy | -9528.28921557 | Eh |
| Two Electron Energy | 4061.11183650 | Eh |
| Potential Energy | -4368.72583116 | Eh |
| Kinetic Energy | 2181.02441101 | Eh |
| Virial Ratio | 2.00306141 | |
| Dispersion correction | -0.027133062 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.49413 | 14.90535 | -2.58878 |
| y | -22.52448 | 18.29620 | -4.22828 |
| z | -8.38331 | 6.04051 | -2.34280 |
| μ [Debye] | 13.93798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70142015 | Eh |
| Final Single Point Energy | -2187.72855321 | |
| CPCM Dielectric | -0.04601907 | Eh |
| Nuclear Repulsion | 3279.47595892 | Eh |
| Dispersion correction | -0.027133062 | Eh |
Report data
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