GENERAL INFO
| Title: | benthiavalicarb_CONF847_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399300 |
| 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 | 1.725985 |
| S1 | C15 | 1.748070 |
| F2 | C25 | 1.341506 |
| O3 | C11 | 1.220677 |
| O4 | C17 | 1.331638 |
| O4 | C20 | 1.442931 |
| O5 | C17 | 1.213644 |
| N6 | H36 | 1.009296 |
| N6 | C17 | 1.351132 |
| N6 | C10 | 1.442171 |
| N7 | H37 | 1.010195 |
| N7 | C11 | 1.347349 |
| N7 | C12 | 1.443818 |
| N8 | C15 | 1.281543 |
| N8 | C19 | 1.374732 |
| C9 | C10 | 1.543137 |
| C9 | H28 | 1.095038 |
| C9 | C14 | 1.523584 |
| C9 | C13 | 1.525084 |
| C10 | H27 | 1.092774 |
| C10 | C11 | 1.528478 |
| C12 | C16 | 1.522719 |
| C12 | C15 | 1.505881 |
| C12 | H29 | 1.092749 |
| C13 | H32 | 1.091800 |
| C13 | H31 | 1.090477 |
| C13 | H30 | 1.091390 |
| C14 | H34 | 1.090299 |
| C14 | H35 | 1.091144 |
| C14 | H33 | 1.091165 |
| C16 | H38 | 1.091046 |
| C16 | H39 | 1.088160 |
| C16 | H40 | 1.089613 |
| C18 | C21 | 1.389409 |
| C18 | C19 | 1.404259 |
| C19 | C22 | 1.394429 |
| C20 | C23 | 1.513096 |
| C20 | H41 | 1.092517 |
| C20 | C24 | 1.515578 |
| C21 | C25 | 1.375440 |
| C21 | H42 | 1.082299 |
| C22 | C26 | 1.380461 |
| C22 | H43 | 1.082051 |
| C23 | H45 | 1.090733 |
| C23 | H46 | 1.090123 |
| C23 | H44 | 1.091481 |
| C24 | H49 | 1.091410 |
| C24 | H47 | 1.090323 |
| C24 | H48 | 1.090568 |
| C25 | C26 | 1.392360 |
| C26 | H50 | 1.082063 |
Solvation input
| CPCM Dielectric | -0.04329136Eh |
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 | -1588.57760185 | Eh |
| Nuclear Repulsion | 2617.39706143 | Eh |
| Electronic Energy | -4205.97466328 | Eh |
| One Electron Energy | -7378.85659609 | Eh |
| Two Electron Energy | 3172.88193281 | Eh |
| Potential Energy | -3171.39510142 | Eh |
| Kinetic Energy | 1582.81749957 | Eh |
| Virial Ratio | 2.00363914 | |
| Dispersion correction | -0.025981389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.17380 | 39.32158 | -1.85223 |
| y | 7.68437 | -6.60852 | 1.07585 |
| z | 12.45998 | -9.52029 | 2.93969 |
| μ [Debye] | 9.24528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57760185 | Eh |
| Final Single Point Energy | -1588.60358324 | |
| CPCM Dielectric | -0.04329136 | Eh |
| Nuclear Repulsion | 2617.39706143 | Eh |
| Dispersion correction | -0.025981389 | Eh |
Report data
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