GENERAL INFO
| Title: | pyrazosulfuron_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426529 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H18N6O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.768153 |
| S1 | N10 | 1.655655 |
| S1 | O2 | 1.443240 |
| S1 | O3 | 1.442709 |
| O4 | C21 | 1.437321 |
| O4 | C19 | 1.322812 |
| O5 | C19 | 1.206030 |
| O6 | C20 | 1.212075 |
| O7 | C27 | 1.425606 |
| O7 | C24 | 1.318807 |
| O8 | C28 | 1.424413 |
| O8 | C25 | 1.320473 |
| N9 | C18 | 1.451910 |
| N9 | C15 | 1.345078 |
| N9 | N11 | 1.325123 |
| N10 | C20 | 1.372130 |
| N10 | H30 | 1.029708 |
| N11 | C17 | 1.315203 |
| N12 | C22 | 1.380221 |
| N12 | C20 | 1.372251 |
| N12 | H46 | 1.011809 |
| N13 | C24 | 1.329787 |
| N13 | C22 | 1.321209 |
| N14 | C25 | 1.325179 |
| N14 | C22 | 1.319675 |
| C15 | C16 | 1.389112 |
| C16 | C19 | 1.464442 |
| C16 | C17 | 1.399714 |
| C17 | H29 | 1.078364 |
| C18 | H33 | 1.086282 |
| C18 | H32 | 1.085466 |
| C18 | H31 | 1.084654 |
| C21 | C23 | 1.510772 |
| C21 | H34 | 1.091057 |
| C21 | H35 | 1.088711 |
| C23 | H38 | 1.090791 |
| C23 | H37 | 1.090239 |
| C23 | H36 | 1.089375 |
| C24 | C26 | 1.385291 |
| C25 | C26 | 1.389493 |
| C26 | H39 | 1.080258 |
| C27 | H40 | 1.090587 |
| C27 | H41 | 1.089888 |
| C27 | H42 | 1.086887 |
| C28 | H43 | 1.090226 |
| C28 | H44 | 1.089996 |
| C28 | H45 | 1.086923 |
Solvation input
| CPCM Dielectric | -0.03486416Eh |
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 | -1797.80212389 | Eh |
| Nuclear Repulsion | 3103.06947620 | Eh |
| Electronic Energy | -4900.87160009 | Eh |
| One Electron Energy | -8635.33717458 | Eh |
| Two Electron Energy | 3734.46557449 | Eh |
| Potential Energy | -3589.17558419 | Eh |
| Kinetic Energy | 1791.37346030 | Eh |
| Virial Ratio | 2.00358868 | |
| Dispersion correction | -0.025861766 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.07963 | 4.21077 | -1.86885 |
| y | 13.99705 | -12.61221 | 1.38484 |
| z | -6.54411 | 4.81346 | -1.73065 |
| μ [Debye] | 7.36926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80212389 | Eh |
| Final Single Point Energy | -1797.82798566 | |
| CPCM Dielectric | -0.03486416 | Eh |
| Nuclear Repulsion | 3103.0694762 | Eh |
| Dispersion correction | -0.025861766 | Eh |
Report data
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