GENERAL INFO
| Title: | benthiavalicarb_CONF386_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399353 |
| 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 | 1.750646 |
| S1 | C18 | 1.729255 |
| F2 | C25 | 1.341383 |
| O3 | C11 | 1.221566 |
| O4 | C17 | 1.333634 |
| O4 | C20 | 1.441137 |
| O5 | C17 | 1.216550 |
| N6 | C17 | 1.345574 |
| N6 | C10 | 1.437473 |
| N6 | H36 | 1.009420 |
| N7 | C11 | 1.342365 |
| N7 | C12 | 1.441706 |
| N7 | H37 | 1.009048 |
| N8 | C15 | 1.279952 |
| N8 | C19 | 1.374332 |
| C9 | C13 | 1.523284 |
| C9 | H28 | 1.094951 |
| C9 | C10 | 1.546070 |
| C9 | C14 | 1.523364 |
| C10 | C11 | 1.525640 |
| C10 | H27 | 1.092948 |
| C12 | C15 | 1.507984 |
| C12 | H29 | 1.093541 |
| C12 | C16 | 1.524147 |
| C13 | H30 | 1.091245 |
| C13 | H32 | 1.091291 |
| C13 | H31 | 1.090919 |
| C14 | H35 | 1.091072 |
| C14 | H33 | 1.091737 |
| C14 | H34 | 1.089890 |
| C16 | H38 | 1.088938 |
| C16 | H40 | 1.090602 |
| C16 | H39 | 1.090031 |
| C18 | C19 | 1.403130 |
| C18 | C21 | 1.389498 |
| C19 | C22 | 1.393646 |
| C20 | C23 | 1.514008 |
| C20 | H41 | 1.092308 |
| C20 | C24 | 1.515559 |
| C21 | H42 | 1.081969 |
| C21 | C25 | 1.376864 |
| C22 | H43 | 1.081898 |
| C22 | C26 | 1.379789 |
| C23 | H46 | 1.091456 |
| C23 | H44 | 1.090629 |
| C23 | H45 | 1.090229 |
| C24 | H49 | 1.091504 |
| C24 | H48 | 1.090656 |
| C24 | H47 | 1.090378 |
| C25 | C26 | 1.391931 |
| C26 | H50 | 1.081903 |
Solvation input
| CPCM Dielectric | -0.03925462Eh |
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 | -1588.57971315 | Eh |
| Nuclear Repulsion | 2530.67561813 | Eh |
| Electronic Energy | -4119.25533129 | Eh |
| One Electron Energy | -7205.96303103 | Eh |
| Two Electron Energy | 3086.70769975 | Eh |
| Potential Energy | -3171.38880739 | Eh |
| Kinetic Energy | 1582.80909424 | Eh |
| Virial Ratio | 2.00364581 | |
| Dispersion correction | -0.025655341 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.93762 | 42.79872 | -0.13890 |
| y | 21.12922 | -22.38073 | -1.25152 |
| z | 13.40343 | -13.20309 | 0.20033 |
| μ [Debye] | 3.24089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57971315 | Eh |
| Final Single Point Energy | -1588.60536849 | |
| CPCM Dielectric | -0.03925462 | Eh |
| Nuclear Repulsion | 2530.67561813 | Eh |
| Dispersion correction | -0.025655341 | Eh |
Report data
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