GENERAL INFO
| Title: | Benfuracarb_CONF712_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387217 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H30N2O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N8 | 1.722020 |
| S1 | N7 | 1.654764 |
| O2 | C9 | 1.462849 |
| O2 | C12 | 1.340258 |
| O3 | C16 | 1.375832 |
| O3 | C24 | 1.345386 |
| O4 | C24 | 1.208118 |
| O5 | C27 | 1.436257 |
| O5 | C25 | 1.325380 |
| O6 | C25 | 1.208515 |
| N7 | C20 | 1.458780 |
| N7 | C19 | 1.471888 |
| N8 | C26 | 1.457798 |
| N8 | C24 | 1.358979 |
| C9 | C14 | 1.512561 |
| C9 | C13 | 1.518906 |
| C9 | C10 | 1.546467 |
| C10 | C11 | 1.498257 |
| C10 | H30 | 1.091049 |
| C10 | H29 | 1.094130 |
| C11 | C12 | 1.386681 |
| C11 | C15 | 1.381786 |
| C12 | C16 | 1.382193 |
| C13 | H33 | 1.090739 |
| C13 | H31 | 1.092146 |
| C13 | H32 | 1.091039 |
| C14 | H35 | 1.091003 |
| C14 | H34 | 1.091154 |
| C14 | H36 | 1.090542 |
| C15 | H37 | 1.082839 |
| C15 | C17 | 1.393483 |
| C16 | C18 | 1.386878 |
| C17 | H38 | 1.081816 |
| C17 | C18 | 1.389213 |
| C18 | H39 | 1.083059 |
| C19 | C22 | 1.522762 |
| C19 | C21 | 1.524261 |
| C19 | H40 | 1.092041 |
| C20 | H41 | 1.094861 |
| C20 | H42 | 1.089682 |
| C20 | C23 | 1.521616 |
| C21 | H45 | 1.090563 |
| C21 | H44 | 1.091765 |
| C21 | H43 | 1.091066 |
| C22 | H47 | 1.091052 |
| C22 | H46 | 1.090477 |
| C22 | H48 | 1.091676 |
| C23 | C25 | 1.502336 |
| C23 | H49 | 1.089428 |
| C23 | H50 | 1.095287 |
| C26 | H51 | 1.091014 |
| C26 | H52 | 1.089566 |
| C26 | H53 | 1.085979 |
| C27 | C28 | 1.511034 |
| C27 | H54 | 1.089152 |
| C27 | H55 | 1.090983 |
| C28 | H56 | 1.089939 |
| C28 | H57 | 1.090783 |
| C28 | H58 | 1.090493 |
Solvation input
| CPCM Dielectric | -0.03591497Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.20672255 | Eh |
| Nuclear Repulsion | 3082.46754432 | Eh |
| Electronic Energy | -4746.67426687 | Eh |
| One Electron Energy | -8409.07545407 | Eh |
| Two Electron Energy | 3662.40118721 | Eh |
| Potential Energy | -3322.13188259 | Eh |
| Kinetic Energy | 1657.92516004 | Eh |
| Virial Ratio | 2.00378881 | |
| Dispersion correction | -0.033681176 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.73198 | 3.21430 | 0.48232 |
| y | 5.50194 | -5.39555 | 0.10639 |
| z | -0.79196 | 1.46259 | 0.67062 |
| μ [Debye] | 2.11700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20672255 | Eh |
| Final Single Point Energy | -1664.24040373 | |
| CPCM Dielectric | -0.03591497 | Eh |
| Nuclear Repulsion | 3082.46754432 | Eh |
| Dispersion correction | -0.033681176 | Eh |
Report data
This HTML file
