GENERAL INFO
| Title: | benthiavalicarb_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399376 |
| 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 | 1.730111 |
| S1 | C15 | 1.752783 |
| F2 | C25 | 1.340940 |
| O3 | C11 | 1.223016 |
| O4 | C20 | 1.441948 |
| O4 | C17 | 1.334753 |
| O5 | C17 | 1.217391 |
| N6 | H36 | 1.009597 |
| N6 | C10 | 1.442422 |
| N6 | C17 | 1.344010 |
| N7 | C11 | 1.340659 |
| N7 | H37 | 1.009605 |
| N7 | C12 | 1.441225 |
| N8 | C19 | 1.373709 |
| N8 | C15 | 1.279300 |
| C9 | C10 | 1.548155 |
| C9 | H28 | 1.094533 |
| C9 | C13 | 1.524209 |
| C9 | C14 | 1.523996 |
| C10 | H27 | 1.093196 |
| C10 | C11 | 1.523019 |
| C12 | H29 | 1.093282 |
| C12 | C15 | 1.508141 |
| C12 | C16 | 1.525073 |
| C13 | H30 | 1.091903 |
| C13 | H32 | 1.091290 |
| C13 | H31 | 1.091139 |
| C14 | H34 | 1.090525 |
| C14 | H33 | 1.091323 |
| C14 | H35 | 1.092644 |
| C16 | H38 | 1.089783 |
| C16 | H40 | 1.089034 |
| C16 | H39 | 1.090856 |
| C18 | C19 | 1.402516 |
| C18 | C21 | 1.389684 |
| C19 | C22 | 1.393298 |
| C20 | H41 | 1.092660 |
| C20 | C24 | 1.513888 |
| C20 | C23 | 1.516129 |
| C21 | H42 | 1.082092 |
| C21 | C25 | 1.377201 |
| C22 | C26 | 1.379462 |
| C22 | H43 | 1.082061 |
| C23 | H44 | 1.090741 |
| C23 | H45 | 1.091695 |
| C23 | H46 | 1.090022 |
| C24 | H47 | 1.091584 |
| C24 | H49 | 1.090150 |
| C24 | H48 | 1.090835 |
| C25 | C26 | 1.391673 |
| C26 | H50 | 1.082084 |
Solvation input
| CPCM Dielectric | -0.03710672Eh |
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 | -1588.57833805 | Eh |
| Nuclear Repulsion | 2525.58013277 | Eh |
| Electronic Energy | -4114.15847083 | Eh |
| One Electron Energy | -7195.60009986 | Eh |
| Two Electron Energy | 3081.44162903 | Eh |
| Potential Energy | -3171.37836983 | Eh |
| Kinetic Energy | 1582.80003178 | Eh |
| Virial Ratio | 2.00365069 | |
| Dispersion correction | -0.025856174 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.42381 | 42.02519 | -0.39863 |
| y | 22.37411 | -23.67884 | -1.30472 |
| z | 10.59979 | -10.56338 | 0.03641 |
| μ [Debye] | 3.46890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57833805 | Eh |
| Final Single Point Energy | -1588.60419423 | |
| CPCM Dielectric | -0.03710672 | Eh |
| Nuclear Repulsion | 2525.58013277 | Eh |
| Dispersion correction | -0.025856174 | Eh |
Report data
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