GENERAL INFO
| Title: | thifensulfuron_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426085 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H13N5O6S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.769153 |
| S1 | N9 | 1.660885 |
| S1 | O3 | 1.445666 |
| S1 | O4 | 1.445512 |
| S2 | C15 | 1.711659 |
| S2 | C17 | 1.699603 |
| O5 | C24 | 1.429588 |
| O5 | C19 | 1.320057 |
| O6 | C18 | 1.209248 |
| O7 | C19 | 1.203436 |
| O8 | C25 | 1.429011 |
| O8 | C22 | 1.308831 |
| N9 | C18 | 1.367775 |
| N9 | H27 | 1.027848 |
| N10 | C18 | 1.381551 |
| N10 | C20 | 1.368318 |
| N10 | H38 | 1.012423 |
| N11 | C21 | 1.330243 |
| N11 | C20 | 1.322072 |
| N12 | C20 | 1.325444 |
| N12 | C22 | 1.322491 |
| N13 | C21 | 1.324975 |
| N13 | C22 | 1.323752 |
| C14 | C16 | 1.412721 |
| C14 | C15 | 1.375046 |
| C15 | C19 | 1.469119 |
| C16 | C17 | 1.362276 |
| C16 | H26 | 1.078701 |
| C17 | H28 | 1.079511 |
| C21 | C23 | 1.486613 |
| C23 | H29 | 1.092649 |
| C23 | H31 | 1.088242 |
| C23 | H30 | 1.087262 |
| C24 | H34 | 1.089799 |
| C24 | H32 | 1.089642 |
| C24 | H33 | 1.085876 |
| C25 | H35 | 1.090040 |
| C25 | H37 | 1.089351 |
| C25 | H36 | 1.086372 |
Solvation input
| CPCM Dielectric | -0.04043557Eh |
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 | -1986.80411567 | Eh |
| Nuclear Repulsion | 2742.77354294 | Eh |
| Electronic Energy | -4729.57765861 | Eh |
| One Electron Energy | -8182.92371375 | Eh |
| Two Electron Energy | 3453.34605514 | Eh |
| Potential Energy | -3967.40985749 | Eh |
| Kinetic Energy | 1980.60574182 | Eh |
| Virial Ratio | 2.00312953 | |
| Dispersion correction | -0.020926610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.31345 | -14.85045 | 0.46300 |
| y | 7.66534 | -4.76035 | 2.90499 |
| z | -4.54573 | 4.57832 | 0.03259 |
| μ [Debye] | 7.47755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80411567 | Eh |
| Final Single Point Energy | -1986.82504228 | |
| CPCM Dielectric | -0.04043557 | Eh |
| Nuclear Repulsion | 2742.77354294 | Eh |
| Dispersion correction | -0.020926610 | Eh |
Report data
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