GENERAL INFO
| Title: | Benfuracarb_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387242 |
| 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 | 1.657595 |
| S1 | N8 | 1.723523 |
| O2 | C12 | 1.339059 |
| O2 | C9 | 1.463076 |
| O3 | C24 | 1.346067 |
| O3 | C16 | 1.374350 |
| O4 | C24 | 1.207786 |
| O5 | C25 | 1.324363 |
| O5 | C27 | 1.436731 |
| O6 | C25 | 1.208682 |
| N7 | C20 | 1.461797 |
| N7 | C19 | 1.473620 |
| N8 | C24 | 1.358933 |
| N8 | C26 | 1.457512 |
| C9 | C10 | 1.548267 |
| C9 | C13 | 1.513495 |
| C9 | C14 | 1.518072 |
| C10 | C11 | 1.497856 |
| C10 | H29 | 1.091243 |
| C10 | H30 | 1.093729 |
| C11 | C15 | 1.382089 |
| C11 | C12 | 1.385392 |
| C12 | C16 | 1.384475 |
| C13 | H33 | 1.090725 |
| C13 | H32 | 1.090463 |
| C13 | H31 | 1.091401 |
| C14 | H34 | 1.090796 |
| C14 | H36 | 1.091869 |
| C14 | H35 | 1.091166 |
| C15 | H37 | 1.082825 |
| C15 | C17 | 1.393098 |
| C16 | C18 | 1.386134 |
| C17 | C18 | 1.389778 |
| C17 | H38 | 1.081691 |
| C18 | H39 | 1.082981 |
| C19 | C22 | 1.523084 |
| C19 | H40 | 1.091945 |
| C19 | C21 | 1.524763 |
| C20 | C23 | 1.522232 |
| C20 | H42 | 1.089995 |
| C20 | H41 | 1.092429 |
| C21 | H45 | 1.091648 |
| C21 | H43 | 1.090389 |
| C21 | H44 | 1.091005 |
| C22 | H48 | 1.090351 |
| C22 | H46 | 1.090944 |
| C22 | H47 | 1.091473 |
| C23 | C25 | 1.502530 |
| C23 | H50 | 1.095100 |
| C23 | H49 | 1.089410 |
| C26 | H51 | 1.086012 |
| C26 | H52 | 1.090254 |
| C26 | H53 | 1.090205 |
| C27 | C28 | 1.507141 |
| C27 | H55 | 1.092330 |
| C27 | H54 | 1.092176 |
| C28 | H56 | 1.090550 |
| C28 | H58 | 1.090518 |
| C28 | H57 | 1.090223 |
Solvation input
| CPCM Dielectric | -0.03427519Eh |
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 | -1664.20778045 | Eh |
| Nuclear Repulsion | 3230.28015215 | Eh |
| Electronic Energy | -4894.48793260 | Eh |
| One Electron Energy | -8705.07724523 | Eh |
| Two Electron Energy | 3810.58931263 | Eh |
| Potential Energy | -3322.12711727 | Eh |
| Kinetic Energy | 1657.91933682 | Eh |
| Virial Ratio | 2.00379297 | |
| Dispersion correction | -0.038338304 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.84427 | 3.03043 | 0.18616 |
| y | 0.12675 | 0.44727 | 0.57402 |
| z | -19.67936 | 18.62887 | -1.05049 |
| μ [Debye] | 3.07933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20778045 | Eh |
| Final Single Point Energy | -1664.24611876 | |
| CPCM Dielectric | -0.03427519 | Eh |
| Nuclear Repulsion | 3230.28015215 | Eh |
| Dispersion correction | -0.038338304 | Eh |
Report data
This HTML file
