GENERAL INFO
| Title: | benthiavalicarb_CONF129_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399390 |
| 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 | 1.752587 |
| S1 | C18 | 1.728060 |
| F2 | C25 | 1.341140 |
| O3 | C11 | 1.220975 |
| O4 | C17 | 1.331369 |
| O4 | C20 | 1.443312 |
| O5 | C17 | 1.217020 |
| N6 | C17 | 1.347911 |
| N6 | C10 | 1.448229 |
| N6 | H36 | 1.009981 |
| N7 | H37 | 1.009363 |
| N7 | C11 | 1.345218 |
| N7 | C12 | 1.445771 |
| N8 | C15 | 1.279820 |
| N8 | C19 | 1.375707 |
| C9 | C10 | 1.529821 |
| C9 | H28 | 1.094934 |
| C9 | C14 | 1.524269 |
| C9 | C13 | 1.524986 |
| C10 | H27 | 1.093015 |
| C10 | C11 | 1.530103 |
| C12 | C15 | 1.500989 |
| C12 | H29 | 1.093667 |
| C12 | C16 | 1.523138 |
| C13 | H32 | 1.092506 |
| C13 | H30 | 1.090718 |
| C13 | H31 | 1.090200 |
| C14 | H34 | 1.092624 |
| C14 | H33 | 1.090988 |
| C14 | H35 | 1.089999 |
| C16 | H38 | 1.090428 |
| C16 | H40 | 1.088517 |
| C16 | H39 | 1.090740 |
| C18 | C21 | 1.389043 |
| C18 | C19 | 1.404042 |
| C19 | C22 | 1.393594 |
| C20 | C24 | 1.512968 |
| C20 | H41 | 1.091676 |
| C20 | C23 | 1.515365 |
| C21 | C25 | 1.376415 |
| C21 | H42 | 1.081977 |
| C22 | C26 | 1.380381 |
| C22 | H43 | 1.081833 |
| C23 | H44 | 1.091113 |
| C23 | H46 | 1.090599 |
| C23 | H45 | 1.090027 |
| C24 | H48 | 1.089971 |
| C24 | H49 | 1.091135 |
| C24 | H47 | 1.090454 |
| C25 | C26 | 1.391639 |
| C26 | H50 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.03707958Eh |
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 | -1588.57930408 | Eh |
| Nuclear Repulsion | 2548.65665967 | Eh |
| Electronic Energy | -4137.23596375 | Eh |
| One Electron Energy | -7241.59188296 | Eh |
| Two Electron Energy | 3104.35591920 | Eh |
| Potential Energy | -3171.40087663 | Eh |
| Kinetic Energy | 1582.82157254 | Eh |
| Virial Ratio | 2.00363764 | |
| Dispersion correction | -0.025119538 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.94314 | 40.72606 | -1.21708 |
| y | 25.14201 | -23.61595 | 1.52606 |
| z | 9.17049 | -9.37981 | -0.20931 |
| μ [Debye] | 4.98993 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57930408 | Eh |
| Final Single Point Energy | -1588.60442362 | |
| CPCM Dielectric | -0.03707958 | Eh |
| Nuclear Repulsion | 2548.65665967 | Eh |
| Dispersion correction | -0.025119538 | Eh |
Report data
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