GENERAL INFO
| Title: | benthiavalicarb_CONF233_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399372 |
| 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 | 1.730473 |
| S1 | C15 | 1.754157 |
| F2 | C25 | 1.340759 |
| O3 | C11 | 1.221157 |
| O4 | C20 | 1.440657 |
| O4 | C17 | 1.334996 |
| O5 | C17 | 1.216195 |
| N6 | C17 | 1.345390 |
| N6 | C10 | 1.437661 |
| N6 | H36 | 1.008806 |
| N7 | C11 | 1.344513 |
| N7 | H37 | 1.010157 |
| N7 | C12 | 1.439592 |
| N8 | C19 | 1.373712 |
| N8 | C15 | 1.280441 |
| C9 | H28 | 1.094658 |
| C9 | C14 | 1.524036 |
| C9 | C13 | 1.523651 |
| C9 | C10 | 1.547563 |
| C10 | H27 | 1.091910 |
| C10 | C11 | 1.523814 |
| C12 | C16 | 1.525058 |
| C12 | H29 | 1.091633 |
| C12 | C15 | 1.508493 |
| C13 | H32 | 1.091722 |
| C13 | H31 | 1.091241 |
| C13 | H30 | 1.091380 |
| C14 | H35 | 1.091122 |
| C14 | H34 | 1.090513 |
| C14 | H33 | 1.092527 |
| C16 | H40 | 1.091069 |
| C16 | H38 | 1.089466 |
| C16 | H39 | 1.089426 |
| C18 | C19 | 1.403164 |
| C18 | C21 | 1.389207 |
| C19 | C22 | 1.393176 |
| C20 | H41 | 1.092900 |
| C20 | C24 | 1.513988 |
| C20 | C23 | 1.516708 |
| C21 | H42 | 1.082172 |
| C21 | C25 | 1.377335 |
| C22 | C26 | 1.379716 |
| C22 | H43 | 1.082160 |
| C23 | H45 | 1.091638 |
| C23 | H44 | 1.090744 |
| C23 | H46 | 1.089800 |
| C24 | H48 | 1.091639 |
| C24 | H47 | 1.089936 |
| C24 | H49 | 1.090825 |
| C25 | C26 | 1.391542 |
| C26 | H50 | 1.082152 |
Solvation input
| CPCM Dielectric | -0.03718965Eh |
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 | -1588.57870714 | Eh |
| Nuclear Repulsion | 2513.01506836 | Eh |
| Electronic Energy | -4101.59377551 | Eh |
| One Electron Energy | -7170.15947517 | Eh |
| Two Electron Energy | 3068.56569967 | Eh |
| Potential Energy | -3171.38188365 | Eh |
| Kinetic Energy | 1582.80317650 | Eh |
| Virial Ratio | 2.00364893 | |
| Dispersion correction | -0.025402970 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.00907 | 44.28876 | 0.27968 |
| y | 24.33088 | -25.25122 | -0.92034 |
| z | 10.30515 | -9.93092 | 0.37423 |
| μ [Debye] | 2.62347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57870714 | Eh |
| Final Single Point Energy | -1588.60411011 | |
| CPCM Dielectric | -0.03718965 | Eh |
| Nuclear Repulsion | 2513.01506836 | Eh |
| Dispersion correction | -0.025402970 | Eh |
Report data
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