GENERAL INFO
| Title: | ethoxisulfuron_CONF1339_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427693 |
| 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 | 1.643367 |
| S1 | O2 | 1.613425 |
| S1 | O5 | 1.437082 |
| S1 | O4 | 1.435342 |
| O2 | C13 | 1.389611 |
| O3 | C19 | 1.425027 |
| O3 | C14 | 1.341017 |
| O6 | C26 | 1.426038 |
| O6 | C23 | 1.318451 |
| O7 | C27 | 1.425213 |
| O7 | C24 | 1.319377 |
| O8 | C20 | 1.206735 |
| N9 | C20 | 1.378937 |
| N9 | H34 | 1.035229 |
| N10 | C21 | 1.378967 |
| N10 | C20 | 1.376898 |
| N10 | H35 | 1.011876 |
| N11 | C23 | 1.330409 |
| N11 | C21 | 1.322579 |
| N12 | C24 | 1.325621 |
| N12 | C21 | 1.318897 |
| C13 | C14 | 1.398063 |
| C13 | C15 | 1.379163 |
| C14 | C16 | 1.391470 |
| C15 | C17 | 1.387901 |
| C15 | H28 | 1.082191 |
| C16 | C18 | 1.389006 |
| C16 | H29 | 1.081059 |
| C17 | C18 | 1.384933 |
| C17 | H30 | 1.081110 |
| C18 | H31 | 1.082005 |
| C19 | C22 | 1.512675 |
| C19 | H33 | 1.093685 |
| C19 | H32 | 1.089206 |
| C22 | H37 | 1.090684 |
| C22 | H38 | 1.090321 |
| C22 | H36 | 1.090066 |
| C23 | C25 | 1.384374 |
| C24 | C25 | 1.390394 |
| C25 | H39 | 1.080143 |
| C26 | H40 | 1.090632 |
| C26 | H42 | 1.090489 |
| C26 | H41 | 1.086582 |
| C27 | H45 | 1.090018 |
| C27 | H43 | 1.090007 |
| C27 | H44 | 1.086796 |
Solvation input
| CPCM Dielectric | -0.03875038Eh |
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 | -1726.39158682 | Eh |
| Nuclear Repulsion | 2917.95116228 | Eh |
| Electronic Energy | -4644.34274911 | Eh |
| One Electron Energy | -8168.46046811 | Eh |
| Two Electron Energy | 3524.11771900 | Eh |
| Potential Energy | -3446.49984288 | Eh |
| Kinetic Energy | 1720.10825605 | Eh |
| Virial Ratio | 2.00365287 | |
| Dispersion correction | -0.025592582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.59529 | 9.26356 | -3.33173 |
| y | -14.50610 | 12.60003 | -1.90607 |
| z | -10.12904 | 9.37823 | -0.75081 |
| μ [Debye] | 9.94140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39158682 | Eh |
| Final Single Point Energy | -1726.41717941 | |
| CPCM Dielectric | -0.03875038 | Eh |
| Nuclear Repulsion | 2917.95116228 | Eh |
| Dispersion correction | -0.025592582 | Eh |
Report data
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