GENERAL INFO
| Title: | cloransulam-methyl_CONF229_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430577 |
| 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 | 1.729134 |
| S2 | N10 | 1.647749 |
| S2 | O5 | 1.445282 |
| S2 | O6 | 1.443813 |
| S2 | C14 | 1.772749 |
| F3 | C23 | 1.323372 |
| O4 | C18 | 1.294683 |
| O4 | C26 | 1.448760 |
| O7 | C28 | 1.428167 |
| O7 | C25 | 1.315483 |
| O8 | C25 | 1.205787 |
| N9 | C15 | 1.374571 |
| N9 | C18 | 1.361984 |
| N9 | N11 | 1.339017 |
| N10 | H29 | 1.016663 |
| N10 | C16 | 1.409092 |
| N11 | C14 | 1.304921 |
| N12 | C15 | 1.319097 |
| N12 | C14 | 1.335605 |
| N13 | C23 | 1.331722 |
| N13 | C18 | 1.292646 |
| C15 | C20 | 1.402726 |
| C16 | C19 | 1.396751 |
| C16 | C17 | 1.397982 |
| C17 | C25 | 1.493513 |
| C17 | C21 | 1.390920 |
| C19 | C22 | 1.383383 |
| C20 | C23 | 1.359490 |
| C20 | H30 | 1.079255 |
| C21 | H31 | 1.081388 |
| C21 | C24 | 1.383273 |
| C22 | H32 | 1.081521 |
| C22 | C24 | 1.384313 |
| C24 | H33 | 1.081392 |
| C26 | C27 | 1.507357 |
| C26 | H34 | 1.087655 |
| C26 | H35 | 1.089856 |
| C27 | H36 | 1.091088 |
| C27 | H37 | 1.089939 |
| C27 | H38 | 1.090210 |
| C28 | H41 | 1.090446 |
| C28 | H39 | 1.086505 |
| C28 | H40 | 1.090192 |
Solvation input
| CPCM Dielectric | -0.04480006Eh |
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 | -2187.70167974 | Eh |
| Nuclear Repulsion | 3185.71884881 | Eh |
| Electronic Energy | -5373.42052854 | Eh |
| One Electron Energy | -9341.43746667 | Eh |
| Two Electron Energy | 3968.01693812 | Eh |
| Potential Energy | -4368.73381565 | Eh |
| Kinetic Energy | 2181.03213591 | Eh |
| Virial Ratio | 2.00305798 | |
| Dispersion correction | -0.024012107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.17224 | 2.24456 | -0.92768 |
| y | -4.46221 | 7.81954 | 3.35732 |
| z | 5.26563 | -4.60311 | 0.66252 |
| μ [Debye] | 9.01215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70167974 | Eh |
| Final Single Point Energy | -2187.72569185 | |
| CPCM Dielectric | -0.04480006 | Eh |
| Nuclear Repulsion | 3185.71884881 | Eh |
| Dispersion correction | -0.024012107 | Eh |
Report data
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