GENERAL INFO
| Title: | ethoxisulfuron_CONF1535_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427685 |
| 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 | 1.644122 |
| S1 | O2 | 1.614024 |
| S1 | O5 | 1.439741 |
| S1 | O4 | 1.435626 |
| O2 | C13 | 1.388241 |
| O3 | C19 | 1.423718 |
| O3 | C14 | 1.337735 |
| O6 | C26 | 1.425185 |
| O6 | C23 | 1.319116 |
| O7 | C27 | 1.424820 |
| O7 | C24 | 1.319585 |
| O8 | C20 | 1.208912 |
| N9 | C20 | 1.372771 |
| N9 | H34 | 1.030695 |
| N10 | C21 | 1.378412 |
| N10 | C20 | 1.374997 |
| N10 | H35 | 1.011783 |
| N11 | C23 | 1.325624 |
| N11 | C21 | 1.318814 |
| N12 | C24 | 1.330281 |
| N12 | C21 | 1.322901 |
| C13 | C14 | 1.397090 |
| C13 | C15 | 1.378425 |
| C14 | C16 | 1.391939 |
| C15 | C17 | 1.388678 |
| C15 | H28 | 1.082665 |
| C16 | C18 | 1.389731 |
| C16 | H29 | 1.081175 |
| C17 | C18 | 1.384969 |
| C17 | H30 | 1.081163 |
| C18 | H31 | 1.082029 |
| C19 | C22 | 1.506643 |
| C19 | H33 | 1.094775 |
| C19 | H32 | 1.094764 |
| C22 | H36 | 1.090369 |
| C22 | H38 | 1.089921 |
| C22 | H37 | 1.089828 |
| C23 | C25 | 1.390832 |
| C24 | C25 | 1.384192 |
| C25 | H39 | 1.080182 |
| C26 | H42 | 1.090114 |
| C26 | H40 | 1.089985 |
| C26 | H41 | 1.086855 |
| C27 | H45 | 1.091174 |
| C27 | H44 | 1.090758 |
| C27 | H43 | 1.086712 |
Solvation input
| CPCM Dielectric | -0.03984596Eh |
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 | -1726.39301900 | Eh |
| Nuclear Repulsion | 2883.12310637 | Eh |
| Electronic Energy | -4609.51612537 | Eh |
| One Electron Energy | -8098.69430531 | Eh |
| Two Electron Energy | 3489.17817994 | Eh |
| Potential Energy | -3446.50480307 | Eh |
| Kinetic Energy | 1720.11178406 | Eh |
| Virial Ratio | 2.00365164 | |
| Dispersion correction | -0.024828407 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.56957 | 10.35994 | -3.20963 |
| y | -15.22872 | 13.05986 | -2.16886 |
| z | 0.64124 | -0.17665 | 0.46460 |
| μ [Debye] | 9.91677 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.393019 | Eh |
| Final Single Point Energy | -1726.41784741 | |
| CPCM Dielectric | -0.03984596 | Eh |
| Nuclear Repulsion | 2883.12310637 | Eh |
| Dispersion correction | -0.024828407 | Eh |
Report data
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