GENERAL INFO
| Title: | metsulfuron-methyl_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429791 |
| 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 | O2 | 1.447219 |
| S1 | O3 | 1.451186 |
| S1 | C13 | 1.772632 |
| S1 | N8 | 1.664119 |
| O4 | C19 | 1.315152 |
| O4 | C24 | 1.433808 |
| O5 | C19 | 1.205972 |
| O6 | C20 | 1.212522 |
| O7 | C26 | 1.428530 |
| O7 | C23 | 1.311092 |
| N8 | H28 | 1.033274 |
| N8 | C20 | 1.367283 |
| N9 | C21 | 1.369061 |
| N9 | C20 | 1.379836 |
| N9 | H41 | 1.013015 |
| N10 | C22 | 1.335197 |
| N10 | C21 | 1.320646 |
| N11 | C21 | 1.325571 |
| N11 | C23 | 1.318170 |
| N12 | C22 | 1.317810 |
| N12 | C23 | 1.332810 |
| C13 | C14 | 1.397258 |
| C13 | C15 | 1.385702 |
| C14 | C19 | 1.494442 |
| C14 | C16 | 1.387825 |
| C15 | C17 | 1.386804 |
| C15 | H27 | 1.080029 |
| C16 | C18 | 1.388080 |
| C16 | H29 | 1.081636 |
| C17 | H30 | 1.081003 |
| C17 | C18 | 1.383704 |
| C18 | H31 | 1.081284 |
| C22 | C25 | 1.484362 |
| C24 | H36 | 1.085500 |
| C24 | H35 | 1.089472 |
| C24 | H40 | 1.089208 |
| C25 | H34 | 1.085936 |
| C25 | H32 | 1.090096 |
| C25 | H33 | 1.091336 |
| C26 | H39 | 1.088998 |
| C26 | H37 | 1.089098 |
| C26 | H38 | 1.085947 |
Solvation input
| CPCM Dielectric | -0.05408485Eh |
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 | -1666.03935075 | Eh |
| Nuclear Repulsion | 2661.46847107 | Eh |
| Electronic Energy | -4327.50782182 | Eh |
| One Electron Energy | -7574.64778635 | Eh |
| Two Electron Energy | 3247.13996453 | Eh |
| Potential Energy | -3326.12656445 | Eh |
| Kinetic Energy | 1660.08721371 | Eh |
| Virial Ratio | 2.00358544 | |
| Dispersion correction | -0.021449061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.71553 | 4.81424 | 0.09871 |
| y | -13.15535 | 10.04712 | -3.10823 |
| z | -2.46280 | 3.22831 | 0.76551 |
| μ [Debye] | 8.14045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03935075 | Eh |
| Final Single Point Energy | -1666.06079981 | |
| CPCM Dielectric | -0.05408485 | Eh |
| Nuclear Repulsion | 2661.46847107 | Eh |
| Dispersion correction | -0.021449061 | Eh |
Report data
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