GENERAL INFO
| Title: | cloransulam-methyl_CONF281_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430528 |
| 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 | 1.728062 |
| S2 | N10 | 1.656192 |
| S2 | O5 | 1.444116 |
| S2 | O6 | 1.447150 |
| S2 | C14 | 1.770852 |
| F3 | C23 | 1.322692 |
| O4 | C18 | 1.294260 |
| O4 | C26 | 1.448995 |
| O7 | C25 | 1.319868 |
| O7 | C28 | 1.430792 |
| O8 | C25 | 1.205785 |
| N9 | C18 | 1.362407 |
| N9 | C15 | 1.370300 |
| N9 | N11 | 1.334538 |
| N10 | C16 | 1.411443 |
| N10 | H29 | 1.017119 |
| N11 | C14 | 1.304663 |
| N12 | C14 | 1.331663 |
| N12 | C15 | 1.319733 |
| N13 | C18 | 1.292823 |
| N13 | C23 | 1.333757 |
| C15 | C20 | 1.401784 |
| C16 | C17 | 1.396279 |
| C16 | C19 | 1.395247 |
| C17 | C25 | 1.491952 |
| C17 | C21 | 1.390611 |
| C19 | C22 | 1.383083 |
| C20 | C23 | 1.359333 |
| C20 | H30 | 1.079035 |
| C21 | H31 | 1.081031 |
| C21 | C24 | 1.384621 |
| C22 | C24 | 1.384279 |
| C22 | H32 | 1.081199 |
| C24 | H33 | 1.081020 |
| C26 | C27 | 1.504305 |
| C26 | H35 | 1.090089 |
| C26 | H34 | 1.089905 |
| C27 | H38 | 1.090232 |
| C27 | H36 | 1.089521 |
| C27 | H37 | 1.089516 |
| C28 | H39 | 1.089441 |
| C28 | H41 | 1.089361 |
| C28 | H40 | 1.085773 |
Solvation input
| CPCM Dielectric | -0.05720058Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70113652 | Eh |
| Nuclear Repulsion | 3257.95470277 | Eh |
| Electronic Energy | -5445.65583930 | Eh |
| One Electron Energy | -9485.77149697 | Eh |
| Two Electron Energy | 4040.11565768 | Eh |
| Potential Energy | -4368.77665827 | Eh |
| Kinetic Energy | 2181.07552175 | Eh |
| Virial Ratio | 2.00303777 | |
| Dispersion correction | -0.025747977 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.76381 | -3.66800 | -2.90419 |
| y | -28.37181 | 26.37938 | -1.99243 |
| z | 7.58818 | -4.02182 | 3.56636 |
| μ [Debye] | 12.74021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70113652 | Eh |
| Final Single Point Energy | -2187.7268845 | |
| CPCM Dielectric | -0.05720058 | Eh |
| Nuclear Repulsion | 3257.95470277 | Eh |
| Dispersion correction | -0.025747977 | Eh |
Report data
This HTML file
