GENERAL INFO
| Title: | benthiavalicarb_CONF178_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399381 |
| 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 | 1.753179 |
| S1 | C18 | 1.728624 |
| F2 | C25 | 1.341053 |
| O3 | C11 | 1.222461 |
| O4 | C17 | 1.334025 |
| O4 | C20 | 1.442432 |
| O5 | C17 | 1.216151 |
| N6 | C17 | 1.346316 |
| N6 | H36 | 1.009216 |
| N6 | C10 | 1.442912 |
| N7 | H37 | 1.009086 |
| N7 | C12 | 1.439649 |
| N7 | C11 | 1.341712 |
| N8 | C15 | 1.280387 |
| N8 | C19 | 1.375177 |
| C9 | C10 | 1.537309 |
| C9 | H28 | 1.095748 |
| C9 | C14 | 1.523666 |
| C9 | C13 | 1.524795 |
| C10 | C11 | 1.526052 |
| C10 | H27 | 1.091503 |
| C12 | C15 | 1.506409 |
| C12 | C16 | 1.526702 |
| C12 | H29 | 1.091727 |
| C13 | H32 | 1.090366 |
| C13 | H31 | 1.090718 |
| C13 | H30 | 1.092808 |
| C14 | H35 | 1.092360 |
| C14 | H34 | 1.090982 |
| C14 | H33 | 1.090289 |
| C16 | H40 | 1.089316 |
| C16 | H38 | 1.090686 |
| C16 | H39 | 1.089730 |
| C18 | C19 | 1.402843 |
| C18 | C21 | 1.389355 |
| C19 | C22 | 1.393404 |
| C20 | C24 | 1.516380 |
| C20 | H41 | 1.092529 |
| C20 | C23 | 1.513623 |
| C21 | H42 | 1.082192 |
| C21 | C25 | 1.376900 |
| C22 | H43 | 1.082016 |
| C22 | C26 | 1.379900 |
| C23 | H44 | 1.090721 |
| C23 | H46 | 1.091493 |
| C23 | H45 | 1.089948 |
| C24 | H48 | 1.090680 |
| C24 | H49 | 1.091715 |
| C24 | H47 | 1.090039 |
| C25 | C26 | 1.391768 |
| C26 | H50 | 1.081990 |
Solvation input
| CPCM Dielectric | -0.03713375Eh |
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 | -1588.57874935 | Eh |
| Nuclear Repulsion | 2484.54785707 | Eh |
| Electronic Energy | -4073.12660641 | Eh |
| One Electron Energy | -7113.14006245 | Eh |
| Two Electron Energy | 3040.01345604 | Eh |
| Potential Energy | -3171.38425942 | Eh |
| Kinetic Energy | 1582.80551007 | Eh |
| Virial Ratio | 2.00364747 | |
| Dispersion correction | -0.024570220 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.85737 | 45.87341 | 0.01604 |
| y | 32.18453 | -32.08914 | 0.09539 |
| z | 4.68613 | -3.94809 | 0.73803 |
| μ [Debye] | 1.89198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57874935 | Eh |
| Final Single Point Energy | -1588.60331957 | |
| CPCM Dielectric | -0.03713375 | Eh |
| Nuclear Repulsion | 2484.54785707 | Eh |
| Dispersion correction | -0.024570220 | Eh |
Report data
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