GENERAL INFO
| Title: | ethoxisulfuron_CONF1281_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427731 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.642688 |
| S1 | O2 | 1.611284 |
| S1 | O4 | 1.437324 |
| S1 | O5 | 1.435693 |
| O2 | C13 | 1.390450 |
| O3 | C19 | 1.423644 |
| O3 | C14 | 1.339497 |
| O6 | C26 | 1.425756 |
| O6 | C23 | 1.318593 |
| O7 | C27 | 1.425289 |
| O7 | C24 | 1.318812 |
| O8 | C20 | 1.206144 |
| N9 | C20 | 1.378325 |
| N9 | H34 | 1.034480 |
| N10 | C20 | 1.378085 |
| N10 | C21 | 1.377795 |
| N10 | H35 | 1.011864 |
| N11 | C23 | 1.330438 |
| N11 | C21 | 1.323109 |
| N12 | C24 | 1.326018 |
| N12 | C21 | 1.319035 |
| C13 | C14 | 1.398209 |
| C13 | C15 | 1.378113 |
| C14 | C16 | 1.391013 |
| C15 | C17 | 1.388456 |
| C15 | H28 | 1.082023 |
| C16 | C18 | 1.389531 |
| C16 | H29 | 1.081289 |
| C17 | C18 | 1.384802 |
| C17 | H30 | 1.081209 |
| C18 | H31 | 1.082088 |
| C19 | C22 | 1.507939 |
| C19 | H33 | 1.095034 |
| C19 | H32 | 1.094407 |
| C22 | H37 | 1.090183 |
| C22 | H38 | 1.089993 |
| C22 | H36 | 1.089858 |
| C23 | C25 | 1.384129 |
| C24 | C25 | 1.390836 |
| C25 | H39 | 1.080225 |
| C26 | H42 | 1.091057 |
| C26 | H40 | 1.090375 |
| C26 | H41 | 1.086670 |
| C27 | H43 | 1.090083 |
| C27 | H45 | 1.089981 |
| C27 | H44 | 1.086827 |
Solvation input
| CPCM Dielectric | -0.03802549Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39305061 | Eh |
| Nuclear Repulsion | 2937.24824066 | Eh |
| Electronic Energy | -4663.64129127 | Eh |
| One Electron Energy | -8206.93095520 | Eh |
| Two Electron Energy | 3543.28966393 | Eh |
| Potential Energy | -3446.50430086 | Eh |
| Kinetic Energy | 1720.11125026 | Eh |
| Virial Ratio | 2.00365197 | |
| Dispersion correction | -0.026583725 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.08257 | 6.48600 | -2.59657 |
| y | -17.82079 | 15.05377 | -2.76702 |
| z | 6.47512 | -5.23005 | 1.24507 |
| μ [Debye] | 10.15091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39305061 | Eh |
| Final Single Point Energy | -1726.41963433 | |
| CPCM Dielectric | -0.03802549 | Eh |
| Nuclear Repulsion | 2937.24824066 | Eh |
| Dispersion correction | -0.026583725 | Eh |
Report data
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