GENERAL INFO
| Title: | Benfuracarb_CONF317_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387239 |
| 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 | N7 | 1.654083 |
| S1 | N8 | 1.724700 |
| O2 | C12 | 1.339867 |
| O2 | C9 | 1.463388 |
| O3 | C16 | 1.375665 |
| O3 | C24 | 1.345523 |
| O4 | C24 | 1.207659 |
| O5 | C27 | 1.436886 |
| O5 | C25 | 1.323982 |
| O6 | C25 | 1.208074 |
| N7 | C19 | 1.471846 |
| N7 | C20 | 1.460285 |
| N8 | C24 | 1.358067 |
| N8 | C26 | 1.457043 |
| C9 | C13 | 1.513830 |
| C9 | C10 | 1.548170 |
| C9 | C14 | 1.517602 |
| C10 | H30 | 1.093555 |
| C10 | H29 | 1.091266 |
| C10 | C11 | 1.498225 |
| C11 | C12 | 1.385103 |
| C11 | C15 | 1.382464 |
| C12 | C16 | 1.384223 |
| C13 | H31 | 1.090308 |
| C13 | H32 | 1.091113 |
| C13 | H33 | 1.091328 |
| C14 | H35 | 1.091166 |
| C14 | H34 | 1.090572 |
| C14 | H36 | 1.091798 |
| C15 | H37 | 1.082803 |
| C15 | C17 | 1.392916 |
| C16 | C18 | 1.385978 |
| C17 | H38 | 1.081867 |
| C17 | C18 | 1.389688 |
| C18 | H39 | 1.083044 |
| C19 | C22 | 1.522713 |
| C19 | H40 | 1.092007 |
| C19 | C21 | 1.525652 |
| C20 | H41 | 1.092020 |
| C20 | H42 | 1.090259 |
| C20 | C23 | 1.520713 |
| C21 | H44 | 1.091531 |
| C21 | H43 | 1.090654 |
| C21 | H45 | 1.090765 |
| C22 | H46 | 1.090414 |
| C22 | H47 | 1.090957 |
| C22 | H48 | 1.091270 |
| C23 | H50 | 1.088513 |
| C23 | C25 | 1.505100 |
| C23 | H49 | 1.093210 |
| C26 | H53 | 1.090747 |
| C26 | H51 | 1.086268 |
| C26 | H52 | 1.088975 |
| C27 | H54 | 1.089009 |
| C27 | H55 | 1.091161 |
| C27 | C28 | 1.511613 |
| C28 | H58 | 1.090621 |
| C28 | H57 | 1.090748 |
| C28 | H56 | 1.089765 |
Solvation input
| CPCM Dielectric | -0.03545891Eh |
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 | -1664.20699256 | Eh |
| Nuclear Repulsion | 3127.54378696 | Eh |
| Electronic Energy | -4791.75077952 | Eh |
| One Electron Energy | -8499.11977630 | Eh |
| Two Electron Energy | 3707.36899678 | Eh |
| Potential Energy | -3322.14203327 | Eh |
| Kinetic Energy | 1657.93504071 | Eh |
| Virial Ratio | 2.00378299 | |
| Dispersion correction | -0.034977929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.03084 | 13.22934 | 0.19850 |
| y | 2.97809 | -3.21082 | -0.23273 |
| z | -19.34509 | 18.38038 | -0.96471 |
| μ [Debye] | 2.57240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20699256 | Eh |
| Final Single Point Energy | -1664.24197049 | |
| CPCM Dielectric | -0.03545891 | Eh |
| Nuclear Repulsion | 3127.54378696 | Eh |
| Dispersion correction | -0.034977929 | Eh |
Report data
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