GENERAL INFO
| Title: | metsulfuron-methyl_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426168 |
| 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 | 1.772040 |
| S1 | N8 | 1.664873 |
| S1 | O2 | 1.451976 |
| S1 | O3 | 1.446396 |
| O4 | C24 | 1.433678 |
| O4 | C19 | 1.314115 |
| O5 | C19 | 1.205636 |
| O6 | C20 | 1.213116 |
| O7 | C26 | 1.427777 |
| O7 | C23 | 1.311166 |
| N8 | C20 | 1.366508 |
| N8 | H28 | 1.033665 |
| N9 | C20 | 1.379144 |
| N9 | C21 | 1.369750 |
| N9 | H41 | 1.013010 |
| N10 | C22 | 1.335423 |
| N10 | C21 | 1.320647 |
| N11 | C21 | 1.325843 |
| N11 | C23 | 1.318149 |
| N12 | C23 | 1.332506 |
| N12 | C22 | 1.317823 |
| C13 | C14 | 1.395297 |
| C13 | C15 | 1.385725 |
| C14 | C19 | 1.495303 |
| C14 | C16 | 1.387186 |
| C15 | C17 | 1.386727 |
| C15 | H27 | 1.080284 |
| C16 | C18 | 1.388185 |
| C16 | H29 | 1.081974 |
| C17 | C18 | 1.384399 |
| C17 | H30 | 1.080931 |
| C18 | H31 | 1.081367 |
| C22 | C25 | 1.483938 |
| C24 | H36 | 1.088837 |
| C24 | H40 | 1.088449 |
| C24 | H35 | 1.084690 |
| C25 | H33 | 1.091140 |
| C25 | H34 | 1.090491 |
| C25 | H32 | 1.085838 |
| C26 | H39 | 1.089108 |
| C26 | H38 | 1.089035 |
| C26 | H37 | 1.086019 |
Solvation input
| CPCM Dielectric | -0.05374768Eh |
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 | -1666.03839219 | Eh |
| Nuclear Repulsion | 2678.17544518 | Eh |
| Electronic Energy | -4344.21383736 | Eh |
| One Electron Energy | -7607.95009820 | Eh |
| Two Electron Energy | 3263.73626084 | Eh |
| Potential Energy | -3326.13503316 | Eh |
| Kinetic Energy | 1660.09664098 | Eh |
| Virial Ratio | 2.00357916 | |
| Dispersion correction | -0.022097582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.23112 | 5.60105 | -0.63008 |
| y | -9.06480 | 8.24277 | -0.82203 |
| z | -9.06072 | 6.12900 | -2.93172 |
| μ [Debye] | 7.90320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1666.03839219 | Eh |
| Final Single Point Energy | -1666.06048977 | |
| CPCM Dielectric | -0.05374768 | Eh |
| Nuclear Repulsion | 2678.17544518 | Eh |
| Dispersion correction | -0.022097582 | Eh |
Report data
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