GENERAL INFO
| Title: | cloransulam-methyl_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430599 |
| 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 | 1.721134 |
| S2 | O6 | 1.441759 |
| S2 | C14 | 1.778312 |
| S2 | O5 | 1.444681 |
| S2 | N10 | 1.654707 |
| F3 | C23 | 1.322529 |
| O4 | C26 | 1.448747 |
| O4 | C18 | 1.295050 |
| O7 | C25 | 1.318733 |
| O7 | C28 | 1.431357 |
| O8 | C25 | 1.206042 |
| N9 | C15 | 1.373528 |
| N9 | C18 | 1.361217 |
| N9 | N11 | 1.338526 |
| N10 | C16 | 1.414347 |
| N10 | H29 | 1.015829 |
| N11 | C14 | 1.307703 |
| N12 | C14 | 1.334482 |
| N12 | C15 | 1.319473 |
| N13 | C18 | 1.292150 |
| N13 | C23 | 1.331859 |
| C15 | C20 | 1.401810 |
| C16 | C19 | 1.393914 |
| C16 | C17 | 1.402315 |
| C17 | C21 | 1.388766 |
| C17 | C25 | 1.492534 |
| C19 | C22 | 1.386957 |
| C20 | H30 | 1.079298 |
| C20 | C23 | 1.358914 |
| C21 | H31 | 1.081642 |
| C21 | C24 | 1.384151 |
| C22 | H32 | 1.081423 |
| C22 | C24 | 1.383112 |
| C24 | H33 | 1.081417 |
| C26 | H34 | 1.090948 |
| C26 | H35 | 1.090551 |
| C26 | C27 | 1.503771 |
| C27 | H37 | 1.089991 |
| C27 | H38 | 1.089929 |
| C27 | H36 | 1.089867 |
| C28 | H39 | 1.089073 |
| C28 | H41 | 1.089741 |
| C28 | H40 | 1.085933 |
Solvation input
| CPCM Dielectric | -0.04207879Eh |
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 | -2187.70140718 | Eh |
| Nuclear Repulsion | 3257.79242635 | Eh |
| Electronic Energy | -5445.49383354 | Eh |
| One Electron Energy | -9485.43204333 | Eh |
| Two Electron Energy | 4039.93820980 | Eh |
| Potential Energy | -4368.73275512 | Eh |
| Kinetic Energy | 2181.03134794 | Eh |
| Virial Ratio | 2.00305821 | |
| Dispersion correction | -0.026443078 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.83671 | 18.01403 | -1.82267 |
| y | -21.96354 | 19.40313 | -2.56041 |
| z | -4.52868 | 2.07983 | -2.44885 |
| μ [Debye] | 10.12730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70140718 | Eh |
| Final Single Point Energy | -2187.72785026 | |
| CPCM Dielectric | -0.04207879 | Eh |
| Nuclear Repulsion | 3257.79242635 | Eh |
| Dispersion correction | -0.026443078 | Eh |
Report data
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