GENERAL INFO
| Title: | benthiavalicarb_CONF260_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399369 |
| 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 | 1.746271 |
| S1 | C18 | 1.727183 |
| F2 | C25 | 1.341846 |
| O3 | C11 | 1.221633 |
| O4 | C17 | 1.330320 |
| O4 | C20 | 1.444585 |
| O5 | C17 | 1.215073 |
| N6 | C17 | 1.350084 |
| N6 | H36 | 1.008488 |
| N6 | C10 | 1.442177 |
| N7 | C12 | 1.450707 |
| N7 | C11 | 1.344530 |
| N7 | H37 | 1.010543 |
| N8 | C19 | 1.372864 |
| N8 | C15 | 1.283141 |
| C9 | C10 | 1.539311 |
| C9 | C13 | 1.526044 |
| C9 | C14 | 1.525064 |
| C9 | H28 | 1.093728 |
| C10 | H27 | 1.094672 |
| C10 | C11 | 1.529678 |
| C12 | H29 | 1.090025 |
| C12 | C16 | 1.517890 |
| C12 | C15 | 1.507325 |
| C13 | H32 | 1.091311 |
| C13 | H30 | 1.092045 |
| C13 | H31 | 1.090751 |
| C14 | H35 | 1.090815 |
| C14 | H34 | 1.090207 |
| C14 | H33 | 1.092433 |
| C16 | H40 | 1.089611 |
| C16 | H38 | 1.089695 |
| C16 | H39 | 1.089208 |
| C18 | C19 | 1.404045 |
| C18 | C21 | 1.391043 |
| C19 | C22 | 1.394523 |
| C20 | C23 | 1.514740 |
| C20 | H41 | 1.090685 |
| C20 | C24 | 1.512846 |
| C21 | C25 | 1.376378 |
| C21 | H42 | 1.082260 |
| C22 | C26 | 1.379164 |
| C22 | H43 | 1.081866 |
| C23 | H46 | 1.091160 |
| C23 | H45 | 1.091792 |
| C23 | H44 | 1.090546 |
| C24 | H47 | 1.090743 |
| C24 | H48 | 1.090503 |
| C24 | H49 | 1.091523 |
| C25 | C26 | 1.392588 |
| C26 | H50 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.04058208Eh |
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 | -1588.57581666 | Eh |
| Nuclear Repulsion | 2703.54625442 | Eh |
| Electronic Energy | -4292.12207107 | Eh |
| One Electron Energy | -7551.82518387 | Eh |
| Two Electron Energy | 3259.70311279 | Eh |
| Potential Energy | -3171.38033543 | Eh |
| Kinetic Energy | 1582.80451878 | Eh |
| Virial Ratio | 2.00364625 | |
| Dispersion correction | -0.029099356 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.01287 | 34.67189 | -1.34098 |
| y | 11.76872 | -10.67222 | 1.09650 |
| z | 17.17501 | -14.74398 | 2.43103 |
| μ [Debye] | 7.58736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57581666 | Eh |
| Final Single Point Energy | -1588.60491601 | |
| CPCM Dielectric | -0.04058208 | Eh |
| Nuclear Repulsion | 2703.54625442 | Eh |
| Dispersion correction | -0.029099356 | Eh |
Report data
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