GENERAL INFO
| Title: | benthiavalicarb_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399391 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H24FN3O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C18 | 1.729326 |
| S1 | C15 | 1.752070 |
| F2 | C25 | 1.341716 |
| O3 | C11 | 1.221395 |
| O4 | C17 | 1.331590 |
| O4 | C20 | 1.443535 |
| O5 | C17 | 1.216526 |
| N6 | C17 | 1.348702 |
| N6 | H36 | 1.010203 |
| N6 | C10 | 1.447775 |
| N7 | C11 | 1.344389 |
| N7 | H37 | 1.009366 |
| N7 | C12 | 1.445280 |
| N8 | C15 | 1.279765 |
| N8 | C19 | 1.375527 |
| C9 | C14 | 1.524027 |
| C9 | H28 | 1.095154 |
| C9 | C10 | 1.530156 |
| C9 | C13 | 1.525065 |
| C10 | H27 | 1.092987 |
| C10 | C11 | 1.530241 |
| C12 | H29 | 1.093249 |
| C12 | C16 | 1.523490 |
| C12 | C15 | 1.500171 |
| C13 | H32 | 1.092566 |
| C13 | H30 | 1.090711 |
| C13 | H31 | 1.091030 |
| C14 | H35 | 1.089969 |
| C14 | H33 | 1.090962 |
| C14 | H34 | 1.092608 |
| C16 | H38 | 1.090837 |
| C16 | H39 | 1.088561 |
| C16 | H40 | 1.090427 |
| C18 | C19 | 1.403918 |
| C18 | C21 | 1.389687 |
| C19 | C22 | 1.393349 |
| C20 | C24 | 1.513201 |
| C20 | H41 | 1.092261 |
| C20 | C23 | 1.516004 |
| C21 | C25 | 1.376700 |
| C21 | H42 | 1.082267 |
| C22 | H43 | 1.081997 |
| C22 | C26 | 1.380163 |
| C23 | H44 | 1.090419 |
| C23 | H45 | 1.090623 |
| C23 | H46 | 1.091641 |
| C24 | H48 | 1.090049 |
| C24 | H49 | 1.091512 |
| C24 | H47 | 1.090732 |
| C25 | C26 | 1.391684 |
| C26 | H50 | 1.082070 |
Solvation input
| CPCM Dielectric | -0.03750534Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -1588.57953579 | Eh |
| Nuclear Repulsion | 2543.30126679 | Eh |
| Electronic Energy | -4131.88080257 | Eh |
| One Electron Energy | -7230.88365580 | Eh |
| Two Electron Energy | 3099.00285323 | Eh |
| Potential Energy | -3171.38976797 | Eh |
| Kinetic Energy | 1582.81023218 | Eh |
| Virial Ratio | 2.00364497 | |
| Dispersion correction | -0.025053606 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.07512 | 40.88399 | -1.19113 |
| y | 25.73332 | -24.33457 | 1.39875 |
| z | 8.26927 | -8.70024 | -0.43097 |
| μ [Debye] | 4.79655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57953579 | Eh |
| Final Single Point Energy | -1588.60458939 | |
| CPCM Dielectric | -0.03750534 | Eh |
| Nuclear Repulsion | 2543.30126679 | Eh |
| Dispersion correction | -0.025053606 | Eh |
Report data
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