GENERAL INFO
| Title: | ethametsulfuron_CONF441_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428440 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.773513 |
| S1 | N8 | 1.659422 |
| S1 | O3 | 1.450875 |
| S1 | O2 | 1.445945 |
| O4 | C26 | 1.430137 |
| O4 | C20 | 1.316745 |
| O5 | C20 | 1.203159 |
| O6 | C25 | 1.435424 |
| O6 | C24 | 1.314895 |
| O7 | C21 | 1.211051 |
| N8 | C21 | 1.366989 |
| N8 | H30 | 1.032141 |
| N9 | C21 | 1.378604 |
| N9 | C22 | 1.372236 |
| N9 | H46 | 1.011917 |
| N10 | C23 | 1.338643 |
| N10 | C22 | 1.321875 |
| N11 | C24 | 1.330585 |
| N11 | C22 | 1.320675 |
| N12 | C23 | 1.338594 |
| N12 | C24 | 1.313775 |
| N13 | C28 | 1.442993 |
| N13 | C23 | 1.325969 |
| N13 | H36 | 1.006835 |
| C14 | C15 | 1.395363 |
| C14 | C16 | 1.385803 |
| C15 | C20 | 1.494923 |
| C15 | C17 | 1.387782 |
| C16 | C18 | 1.386707 |
| C16 | H29 | 1.080209 |
| C17 | C19 | 1.387803 |
| C17 | H31 | 1.081945 |
| C18 | C19 | 1.384491 |
| C18 | H32 | 1.081216 |
| C19 | H33 | 1.081488 |
| C25 | C27 | 1.509832 |
| C25 | H34 | 1.090186 |
| C25 | H35 | 1.089107 |
| C26 | H39 | 1.089928 |
| C26 | H38 | 1.089626 |
| C26 | H37 | 1.085824 |
| C27 | H42 | 1.090737 |
| C27 | H40 | 1.090369 |
| C27 | H41 | 1.089494 |
| C28 | H45 | 1.090305 |
| C28 | H43 | 1.090218 |
| C28 | H44 | 1.086076 |
Solvation input
| CPCM Dielectric | -0.04583477Eh |
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 | -1760.73709399 | Eh |
| Nuclear Repulsion | 2987.16809701 | Eh |
| Electronic Energy | -4747.90519100 | Eh |
| One Electron Energy | -8352.81291036 | Eh |
| Two Electron Energy | 3604.90771936 | Eh |
| Potential Energy | -3515.12394434 | Eh |
| Kinetic Energy | 1754.38685035 | Eh |
| Virial Ratio | 2.00361964 | |
| Dispersion correction | -0.024950146 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.92659 | 16.18248 | -0.74412 |
| y | 12.93232 | -10.22373 | 2.70859 |
| z | 10.18276 | -7.75539 | 2.42737 |
| μ [Debye] | 9.43630 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1760.73709399 | Eh |
| Final Single Point Energy | -1760.76204414 | |
| CPCM Dielectric | -0.04583477 | Eh |
| Nuclear Repulsion | 2987.16809701 | Eh |
| Dispersion correction | -0.024950146 | Eh |
Report data
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