GENERAL INFO
| Title: | pyrazosulfuron_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426505 |
| 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 | 1.764182 |
| S1 | N10 | 1.654054 |
| S1 | O3 | 1.445051 |
| S1 | O2 | 1.443880 |
| O4 | C21 | 1.436914 |
| O4 | C19 | 1.317785 |
| O5 | C19 | 1.207223 |
| O6 | C20 | 1.211862 |
| O7 | C27 | 1.424106 |
| O7 | C24 | 1.320362 |
| O8 | C28 | 1.425854 |
| O8 | C25 | 1.318974 |
| N9 | C18 | 1.452880 |
| N9 | C15 | 1.347603 |
| N9 | N11 | 1.323617 |
| N10 | C20 | 1.369164 |
| N10 | H30 | 1.029018 |
| N11 | C17 | 1.315252 |
| N12 | C22 | 1.378878 |
| N12 | C20 | 1.371887 |
| N12 | H46 | 1.012035 |
| N13 | C24 | 1.330216 |
| N13 | C22 | 1.322740 |
| N14 | C25 | 1.325616 |
| N14 | C22 | 1.318687 |
| C15 | C16 | 1.389059 |
| C16 | C19 | 1.466565 |
| C16 | C17 | 1.398377 |
| C17 | H29 | 1.078668 |
| C18 | H33 | 1.086660 |
| C18 | H31 | 1.085382 |
| C18 | H32 | 1.084945 |
| C21 | C23 | 1.510186 |
| C21 | H34 | 1.091085 |
| C21 | H35 | 1.088630 |
| C23 | H38 | 1.091155 |
| C23 | H37 | 1.090990 |
| C23 | H36 | 1.089582 |
| C24 | C26 | 1.383904 |
| C25 | C26 | 1.390902 |
| C26 | H39 | 1.080140 |
| C27 | H40 | 1.091305 |
| C27 | H41 | 1.090523 |
| C27 | H42 | 1.086587 |
| C28 | H44 | 1.090122 |
| C28 | H43 | 1.089957 |
| C28 | H45 | 1.086767 |
Solvation input
| CPCM Dielectric | -0.03719304Eh |
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 | -1797.79975075 | Eh |
| Nuclear Repulsion | 3130.16033591 | Eh |
| Electronic Energy | -4927.96008666 | Eh |
| One Electron Energy | -8688.08606286 | Eh |
| Two Electron Energy | 3760.12597620 | Eh |
| Potential Energy | -3589.17654749 | Eh |
| Kinetic Energy | 1791.37679674 | Eh |
| Virial Ratio | 2.00358548 | |
| Dispersion correction | -0.028153841 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.04171 | 6.80202 | -3.23969 |
| y | 9.32944 | -9.16127 | 0.16817 |
| z | 1.19430 | -1.08100 | 0.11330 |
| μ [Debye] | 8.25076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.79975075 | Eh |
| Final Single Point Energy | -1797.82790459 | |
| CPCM Dielectric | -0.03719304 | Eh |
| Nuclear Repulsion | 3130.16033591 | Eh |
| Dispersion correction | -0.028153841 | Eh |
Report data
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