GENERAL INFO
| Title: | metsulfuron-methyl_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426159 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H15N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C13 | 1.770986 |
| S1 | N8 | 1.663986 |
| S1 | O2 | 1.451724 |
| S1 | O3 | 1.446452 |
| O4 | C24 | 1.433746 |
| O4 | C19 | 1.314259 |
| O5 | C19 | 1.205733 |
| O6 | C20 | 1.212923 |
| O7 | C26 | 1.428759 |
| O7 | C23 | 1.311591 |
| N8 | C20 | 1.367301 |
| N8 | H28 | 1.033634 |
| N9 | C20 | 1.378608 |
| N9 | C21 | 1.370435 |
| N9 | H41 | 1.013041 |
| N10 | C22 | 1.329546 |
| N10 | C21 | 1.326176 |
| N11 | C23 | 1.323631 |
| N11 | C21 | 1.320240 |
| N12 | C23 | 1.326748 |
| N12 | C22 | 1.323021 |
| C13 | C14 | 1.395565 |
| C13 | C15 | 1.385860 |
| C14 | C19 | 1.495896 |
| C14 | C16 | 1.387095 |
| C15 | C17 | 1.386640 |
| C15 | H27 | 1.080373 |
| C16 | C18 | 1.388220 |
| C16 | H29 | 1.082050 |
| C17 | C18 | 1.384390 |
| C17 | H30 | 1.080998 |
| C18 | H31 | 1.081361 |
| C22 | C25 | 1.484158 |
| C24 | H40 | 1.089459 |
| C24 | H35 | 1.089124 |
| C24 | H36 | 1.085174 |
| C25 | H34 | 1.091469 |
| C25 | H32 | 1.090090 |
| C25 | H33 | 1.085866 |
| C26 | H39 | 1.088920 |
| C26 | H37 | 1.088831 |
| C26 | H38 | 1.086003 |
Solvation input
| CPCM Dielectric | -0.05310659Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1666.03854913 | Eh |
| Nuclear Repulsion | 2667.84458788 | Eh |
| Electronic Energy | -4333.88313701 | Eh |
| One Electron Energy | -7587.47507160 | Eh |
| Two Electron Energy | 3253.59193459 | Eh |
| Potential Energy | -3326.12899616 | Eh |
| Kinetic Energy | 1660.09044703 | Eh |
| Virial Ratio | 2.00358300 | |
| Dispersion correction | -0.021866767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.10200 | 6.97612 | -1.12589 |
| y | -15.27465 | 12.88466 | -2.38999 |
| z | -7.58754 | 5.01621 | -2.57133 |
| μ [Debye] | 9.37073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03854913 | Eh |
| Final Single Point Energy | -1666.0604159 | |
| CPCM Dielectric | -0.05310659 | Eh |
| Nuclear Repulsion | 2667.84458788 | Eh |
| Dispersion correction | -0.021866767 | Eh |
Report data
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