GENERAL INFO
| Title: | benthiavalicarb_CONF264_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399368 |
| 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 | C15 | 1.753024 |
| S1 | C18 | 1.729482 |
| F2 | C25 | 1.341170 |
| O3 | C11 | 1.221507 |
| O4 | C20 | 1.441171 |
| O4 | C17 | 1.334707 |
| O5 | C17 | 1.216445 |
| N6 | C10 | 1.438115 |
| N6 | C17 | 1.345398 |
| N6 | H36 | 1.009203 |
| N7 | H37 | 1.010105 |
| N7 | C11 | 1.343770 |
| N7 | C12 | 1.439825 |
| N8 | C15 | 1.280316 |
| N8 | C19 | 1.374300 |
| C9 | C14 | 1.523961 |
| C9 | H28 | 1.094989 |
| C9 | C10 | 1.546632 |
| C9 | C13 | 1.523394 |
| C10 | H27 | 1.092324 |
| C10 | C11 | 1.523306 |
| C12 | C15 | 1.508591 |
| C12 | H29 | 1.092489 |
| C12 | C16 | 1.524713 |
| C13 | H32 | 1.091672 |
| C13 | H31 | 1.091093 |
| C13 | H30 | 1.091178 |
| C14 | H34 | 1.091135 |
| C14 | H33 | 1.090066 |
| C14 | H35 | 1.092132 |
| C16 | H38 | 1.089031 |
| C16 | H40 | 1.090948 |
| C16 | H39 | 1.089759 |
| C18 | C21 | 1.389218 |
| C18 | C19 | 1.403196 |
| C19 | C22 | 1.393429 |
| C20 | C24 | 1.516131 |
| C20 | H41 | 1.092385 |
| C20 | C23 | 1.513419 |
| C21 | C25 | 1.377019 |
| C21 | H42 | 1.082129 |
| C22 | H43 | 1.082124 |
| C22 | C26 | 1.380015 |
| C23 | H46 | 1.091602 |
| C23 | H45 | 1.090080 |
| C23 | H44 | 1.090773 |
| C24 | H47 | 1.091610 |
| C24 | H48 | 1.090240 |
| C24 | H49 | 1.090724 |
| C25 | C26 | 1.391784 |
| C26 | H50 | 1.082063 |
Solvation input
| CPCM Dielectric | -0.03814495Eh |
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 | -1588.57956880 | Eh |
| Nuclear Repulsion | 2520.80780101 | Eh |
| Electronic Energy | -4109.38736980 | Eh |
| One Electron Energy | -7186.00255681 | Eh |
| Two Electron Energy | 3076.61518701 | Eh |
| Potential Energy | -3171.38282896 | Eh |
| Kinetic Energy | 1582.80326016 | Eh |
| Virial Ratio | 2.00364942 | |
| Dispersion correction | -0.025641324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.64851 | 43.64305 | -0.00546 |
| y | 24.09112 | -25.17721 | -1.08609 |
| z | 12.64012 | -12.33431 | 0.30582 |
| μ [Debye] | 2.86801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.5795688 | Eh |
| Final Single Point Energy | -1588.60521012 | |
| CPCM Dielectric | -0.03814495 | Eh |
| Nuclear Repulsion | 2520.80780101 | Eh |
| Dispersion correction | -0.025641324 | Eh |
Report data
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