GENERAL INFO
| Title: | cloransulam-methyl_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430590 |
| 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 | 1.727456 |
| S2 | N10 | 1.643049 |
| S2 | O5 | 1.445469 |
| S2 | C14 | 1.771742 |
| S2 | O6 | 1.442460 |
| F3 | C23 | 1.322563 |
| O4 | C26 | 1.449716 |
| O4 | C18 | 1.294818 |
| O7 | C28 | 1.427185 |
| O7 | C25 | 1.316399 |
| O8 | C25 | 1.205234 |
| N9 | N11 | 1.339360 |
| N9 | C15 | 1.374757 |
| N9 | C18 | 1.361380 |
| N10 | H29 | 1.015596 |
| N10 | C16 | 1.406543 |
| N11 | C14 | 1.304309 |
| N12 | C15 | 1.318552 |
| N12 | C14 | 1.335056 |
| N13 | C18 | 1.292309 |
| N13 | C23 | 1.331151 |
| C15 | C20 | 1.402990 |
| C16 | C19 | 1.395839 |
| C16 | C17 | 1.398529 |
| C17 | C25 | 1.493552 |
| C17 | C21 | 1.389637 |
| C19 | C22 | 1.384052 |
| C20 | H30 | 1.079381 |
| C20 | C23 | 1.359731 |
| C21 | C24 | 1.383802 |
| C21 | H31 | 1.081541 |
| C22 | H32 | 1.081548 |
| C22 | C24 | 1.384328 |
| C24 | H33 | 1.081433 |
| C26 | H35 | 1.089655 |
| C26 | H34 | 1.087117 |
| C26 | C27 | 1.506967 |
| C27 | H38 | 1.089719 |
| C27 | H36 | 1.090658 |
| C27 | H37 | 1.089276 |
| C28 | H41 | 1.086534 |
| C28 | H40 | 1.090059 |
| C28 | H39 | 1.090048 |
Solvation input
| CPCM Dielectric | -0.04508107Eh |
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 | -2187.70264850 | Eh |
| Nuclear Repulsion | 3145.62123992 | Eh |
| Electronic Energy | -5333.32388841 | Eh |
| One Electron Energy | -9261.39835688 | Eh |
| Two Electron Energy | 3928.07446846 | Eh |
| Potential Energy | -4368.75816592 | Eh |
| Kinetic Energy | 2181.05551743 | Eh |
| Virial Ratio | 2.00304767 | |
| Dispersion correction | -0.023086951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.36707 | 3.19843 | -1.16864 |
| y | -7.86581 | 10.89548 | 3.02967 |
| z | 6.85199 | -6.53067 | 0.32132 |
| μ [Debye] | 8.29417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.7026485 | Eh |
| Final Single Point Energy | -2187.72573545 | |
| CPCM Dielectric | -0.04508107 | Eh |
| Nuclear Repulsion | 3145.62123992 | Eh |
| Dispersion correction | -0.023086951 | Eh |
Report data
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