GENERAL INFO
| Title: | cloransulam-methyl_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430553 |
| 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 | 1.721781 |
| S2 | C14 | 1.774580 |
| S2 | O6 | 1.443508 |
| S2 | O5 | 1.443911 |
| S2 | N10 | 1.652893 |
| F3 | C23 | 1.323222 |
| O4 | C26 | 1.448813 |
| O4 | C18 | 1.294158 |
| O7 | C25 | 1.318677 |
| O7 | C28 | 1.429497 |
| O8 | C25 | 1.208774 |
| N9 | C15 | 1.374803 |
| N9 | C18 | 1.362023 |
| N9 | N11 | 1.339771 |
| N10 | C16 | 1.412758 |
| N10 | H29 | 1.016819 |
| N11 | C14 | 1.304614 |
| N12 | C14 | 1.337014 |
| N12 | C15 | 1.319784 |
| N13 | C18 | 1.292955 |
| N13 | C23 | 1.331353 |
| C15 | C20 | 1.402548 |
| C16 | C17 | 1.405112 |
| C16 | C19 | 1.394060 |
| C17 | C25 | 1.490346 |
| C17 | C21 | 1.391236 |
| C19 | C22 | 1.386318 |
| C20 | H30 | 1.079286 |
| C20 | C23 | 1.359809 |
| C21 | H31 | 1.080500 |
| C21 | C24 | 1.384117 |
| C22 | H32 | 1.081451 |
| C22 | C24 | 1.382385 |
| C24 | H33 | 1.081337 |
| C26 | H35 | 1.090001 |
| C26 | H34 | 1.087484 |
| C26 | C27 | 1.507806 |
| C27 | H38 | 1.090573 |
| C27 | H36 | 1.089366 |
| C27 | H37 | 1.089960 |
| C28 | H40 | 1.090509 |
| C28 | H39 | 1.089449 |
| C28 | H41 | 1.086252 |
Solvation input
| CPCM Dielectric | -0.04555980Eh |
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 | -2187.70235866 | Eh |
| Nuclear Repulsion | 3231.76164316 | Eh |
| Electronic Energy | -5419.46400183 | Eh |
| One Electron Energy | -9433.22519850 | Eh |
| Two Electron Energy | 4013.76119667 | Eh |
| Potential Energy | -4368.72326005 | Eh |
| Kinetic Energy | 2181.02090139 | Eh |
| Virial Ratio | 2.00306345 | |
| Dispersion correction | -0.026017355 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.50604 | 18.26927 | -2.23678 |
| y | -17.59557 | 15.37373 | -2.22184 |
| z | -10.07668 | 6.54077 | -3.53591 |
| μ [Debye] | 12.04135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70235866 | Eh |
| Final Single Point Energy | -2187.72837602 | |
| CPCM Dielectric | -0.0455598 | Eh |
| Nuclear Repulsion | 3231.76164316 | Eh |
| Dispersion correction | -0.026017355 | Eh |
Report data
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