GENERAL INFO
| Title: | flupyrsulfuron_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426346 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14F3N5O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.809033 |
| S1 | N13 | 1.652243 |
| S1 | O6 | 1.447649 |
| S1 | O5 | 1.445425 |
| F2 | C23 | 1.332954 |
| F3 | C23 | 1.334300 |
| F4 | C23 | 1.332147 |
| O7 | C29 | 1.430275 |
| O7 | C22 | 1.313765 |
| O8 | C22 | 1.201677 |
| O9 | C24 | 1.209447 |
| O10 | C30 | 1.425207 |
| O10 | C26 | 1.319456 |
| O11 | C31 | 1.425494 |
| O11 | C27 | 1.319144 |
| N12 | C19 | 1.322127 |
| N12 | C17 | 1.306532 |
| N13 | C24 | 1.377335 |
| N13 | H45 | 1.032069 |
| N14 | C25 | 1.378832 |
| N14 | C24 | 1.373488 |
| N14 | H34 | 1.011884 |
| N15 | C26 | 1.325420 |
| N15 | C25 | 1.318765 |
| N16 | C27 | 1.329729 |
| N16 | C25 | 1.321990 |
| C17 | C18 | 1.391655 |
| C18 | C22 | 1.489496 |
| C18 | C20 | 1.385649 |
| C19 | C23 | 1.505605 |
| C19 | C21 | 1.381466 |
| C20 | C21 | 1.386090 |
| C20 | H32 | 1.081542 |
| C21 | H33 | 1.079908 |
| C26 | C28 | 1.390467 |
| C27 | C28 | 1.384514 |
| C28 | H35 | 1.080182 |
| C29 | H37 | 1.089401 |
| C29 | H38 | 1.089345 |
| C29 | H36 | 1.085573 |
| C30 | H39 | 1.090123 |
| C30 | H41 | 1.090093 |
| C30 | H40 | 1.086871 |
| C31 | H43 | 1.090894 |
| C31 | H42 | 1.090533 |
| C31 | H44 | 1.086783 |
Solvation input
| CPCM Dielectric | -0.04282018Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2078.34842231 | Eh |
| Nuclear Repulsion | 3624.16978624 | Eh |
| Electronic Energy | -5702.51820855 | Eh |
| One Electron Energy | -10067.78256852 | Eh |
| Two Electron Energy | 4365.26435997 | Eh |
| Potential Energy | -4149.58329802 | Eh |
| Kinetic Energy | 2071.23487572 | Eh |
| Virial Ratio | 2.00343445 | |
| Dispersion correction | -0.025241613 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.20805 | -2.56284 | 1.64521 |
| y | 13.76505 | -15.27419 | -1.50914 |
| z | 12.61351 | -12.65580 | -0.04229 |
| μ [Debye] | 5.67567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2078.34842231 | Eh |
| Final Single Point Energy | -2078.37366392 | |
| CPCM Dielectric | -0.04282018 | Eh |
| Nuclear Repulsion | 3624.16978624 | Eh |
| Dispersion correction | -0.025241613 | Eh |
Report data
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