GENERAL INFO
| Title: | benthiavalicarb_CONF234_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399371 |
| 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 | 1.730222 |
| S1 | C15 | 1.751892 |
| F2 | C25 | 1.340995 |
| O3 | C11 | 1.221098 |
| O4 | C17 | 1.334076 |
| O4 | C20 | 1.442013 |
| O5 | C17 | 1.216635 |
| N6 | C17 | 1.345513 |
| N6 | C10 | 1.438324 |
| N6 | H36 | 1.009082 |
| N7 | C11 | 1.345542 |
| N7 | H37 | 1.010231 |
| N7 | C12 | 1.440351 |
| N8 | C19 | 1.374065 |
| N8 | C15 | 1.280421 |
| C9 | H28 | 1.094478 |
| C9 | C14 | 1.524147 |
| C9 | C10 | 1.547167 |
| C9 | C13 | 1.523212 |
| C10 | H27 | 1.092307 |
| C10 | C11 | 1.524214 |
| C12 | H29 | 1.091722 |
| C12 | C16 | 1.525379 |
| C12 | C15 | 1.509549 |
| C13 | H31 | 1.091125 |
| C13 | H32 | 1.091762 |
| C13 | H30 | 1.091280 |
| C14 | H35 | 1.090385 |
| C14 | H34 | 1.092350 |
| C14 | H33 | 1.091252 |
| C16 | H40 | 1.089412 |
| C16 | H39 | 1.090995 |
| C16 | H38 | 1.089569 |
| C18 | C21 | 1.389772 |
| C18 | C19 | 1.402513 |
| C19 | C22 | 1.393128 |
| C20 | H41 | 1.092631 |
| C20 | C24 | 1.513677 |
| C20 | C23 | 1.516413 |
| C21 | C25 | 1.377197 |
| C21 | H42 | 1.082249 |
| C22 | H43 | 1.082120 |
| C22 | C26 | 1.379556 |
| C23 | H44 | 1.091619 |
| C23 | H46 | 1.090810 |
| C23 | H45 | 1.090037 |
| C24 | H47 | 1.090006 |
| C24 | H48 | 1.091483 |
| C24 | H49 | 1.090726 |
| C25 | C26 | 1.391685 |
| C26 | H50 | 1.082150 |
Solvation input
| CPCM Dielectric | -0.03696498Eh |
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 | -1588.57880593 | Eh |
| Nuclear Repulsion | 2519.79634608 | Eh |
| Electronic Energy | -4108.37515201 | Eh |
| One Electron Energy | -7183.79839378 | Eh |
| Two Electron Energy | 3075.42324177 | Eh |
| Potential Energy | -3171.37930155 | Eh |
| Kinetic Energy | 1582.80049562 | Eh |
| Virial Ratio | 2.00365069 | |
| Dispersion correction | -0.025586899 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.73973 | 43.90958 | 0.16985 |
| y | 23.27215 | -24.33770 | -1.06554 |
| z | 10.20939 | -9.96987 | 0.23953 |
| μ [Debye] | 2.80936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57880593 | Eh |
| Final Single Point Energy | -1588.60439283 | |
| CPCM Dielectric | -0.03696498 | Eh |
| Nuclear Repulsion | 2519.79634608 | Eh |
| Dispersion correction | -0.025586899 | Eh |
Report data
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