GENERAL INFO
| Title: | cloransulam-methyl_CONF210_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430581 |
| 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 | 1.727914 |
| S2 | O5 | 1.444176 |
| S2 | N10 | 1.643941 |
| S2 | O6 | 1.446296 |
| S2 | C14 | 1.775350 |
| F3 | C23 | 1.323202 |
| O4 | C26 | 1.448822 |
| O4 | C18 | 1.295098 |
| O7 | C28 | 1.429029 |
| O7 | C25 | 1.319566 |
| O8 | C25 | 1.203450 |
| N9 | C15 | 1.374874 |
| N9 | C18 | 1.361935 |
| N9 | N11 | 1.338905 |
| N10 | H29 | 1.016314 |
| N10 | C16 | 1.408153 |
| N11 | C14 | 1.304993 |
| N12 | C15 | 1.319264 |
| N12 | C14 | 1.335954 |
| N13 | C18 | 1.292501 |
| N13 | C23 | 1.331648 |
| C15 | C20 | 1.403663 |
| C16 | C19 | 1.394103 |
| C16 | C17 | 1.396357 |
| C17 | C25 | 1.493385 |
| C17 | C21 | 1.389769 |
| C19 | C22 | 1.384108 |
| C20 | H30 | 1.079348 |
| C20 | C23 | 1.359842 |
| C21 | H31 | 1.081499 |
| C21 | C24 | 1.385278 |
| C22 | C24 | 1.384282 |
| C22 | H32 | 1.081442 |
| C24 | H33 | 1.081350 |
| C26 | H35 | 1.090047 |
| C26 | H34 | 1.087585 |
| C26 | C27 | 1.507805 |
| C27 | H37 | 1.089479 |
| C27 | H36 | 1.090599 |
| C27 | H38 | 1.089958 |
| C28 | H40 | 1.086423 |
| C28 | H39 | 1.090170 |
| C28 | H41 | 1.090223 |
Solvation input
| CPCM Dielectric | -0.04637636Eh |
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 | -2187.70261785 | Eh |
| Nuclear Repulsion | 3157.55592012 | Eh |
| Electronic Energy | -5345.25853798 | Eh |
| One Electron Energy | -9285.60231773 | Eh |
| Two Electron Energy | 3940.34377975 | Eh |
| Potential Energy | -4368.72051902 | Eh |
| Kinetic Energy | 2181.01790117 | Eh |
| Virial Ratio | 2.00306495 | |
| Dispersion correction | -0.023202304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.85167 | -2.22442 | -1.37276 |
| y | -2.57628 | 3.84834 | 1.27206 |
| z | 1.01508 | -3.78764 | -2.77256 |
| μ [Debye] | 8.50256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70261785 | Eh |
| Final Single Point Energy | -2187.72582016 | |
| CPCM Dielectric | -0.04637636 | Eh |
| Nuclear Repulsion | 3157.55592012 | Eh |
| Dispersion correction | -0.023202304 | Eh |
Report data
This HTML file
