GENERAL INFO
| Title: | cloransulam-methyl_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430546 |
| 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 | 1.721662 |
| S2 | C14 | 1.774503 |
| S2 | O6 | 1.442661 |
| S2 | O5 | 1.442812 |
| S2 | N10 | 1.650168 |
| F3 | C23 | 1.322911 |
| O4 | C26 | 1.449154 |
| O4 | C18 | 1.293960 |
| O7 | C25 | 1.318186 |
| O7 | C28 | 1.429058 |
| O8 | C25 | 1.209215 |
| N9 | C15 | 1.374921 |
| N9 | C18 | 1.361855 |
| N9 | N11 | 1.339544 |
| N10 | C16 | 1.412348 |
| N10 | H29 | 1.016501 |
| N11 | C14 | 1.304623 |
| N12 | C14 | 1.337350 |
| N12 | C15 | 1.319235 |
| N13 | C18 | 1.292439 |
| N13 | C23 | 1.331440 |
| C15 | C20 | 1.403011 |
| C16 | C17 | 1.404250 |
| C16 | C19 | 1.393803 |
| C17 | C25 | 1.489888 |
| C17 | C21 | 1.390544 |
| C19 | C22 | 1.386105 |
| C20 | H30 | 1.079304 |
| C20 | C23 | 1.359262 |
| C21 | H31 | 1.080405 |
| C21 | C24 | 1.384501 |
| C22 | H32 | 1.081548 |
| C22 | C24 | 1.382442 |
| C24 | H33 | 1.081222 |
| C26 | H34 | 1.090609 |
| C26 | H35 | 1.090914 |
| C26 | C27 | 1.503576 |
| C27 | H37 | 1.089968 |
| C27 | H38 | 1.089835 |
| C27 | H36 | 1.089791 |
| C28 | H41 | 1.090016 |
| C28 | H40 | 1.089105 |
| C28 | H39 | 1.085536 |
Solvation input
| CPCM Dielectric | -0.04566807Eh |
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 | -2187.70380482 | Eh |
| Nuclear Repulsion | 3218.96063939 | Eh |
| Electronic Energy | -5406.66444421 | Eh |
| One Electron Energy | -9407.68850860 | Eh |
| Two Electron Energy | 4001.02406439 | Eh |
| Potential Energy | -4368.75697227 | Eh |
| Kinetic Energy | 2181.05316745 | Eh |
| Virial Ratio | 2.00304928 | |
| Dispersion correction | -0.025390812 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.37456 | 19.24904 | -2.12552 |
| y | -14.28742 | 12.50984 | -1.77758 |
| z | -6.65066 | 2.98948 | -3.66118 |
| μ [Debye] | 11.67067 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70380482 | Eh |
| Final Single Point Energy | -2187.72919563 | |
| CPCM Dielectric | -0.04566807 | Eh |
| Nuclear Repulsion | 3218.96063939 | Eh |
| Dispersion correction | -0.025390812 | Eh |
Report data
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