GENERAL INFO
| Title: | Benfuracarb_CONF650_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387223 |
| 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 | 1.722334 |
| S1 | N7 | 1.652129 |
| O2 | C9 | 1.461777 |
| O2 | C12 | 1.340492 |
| O3 | C24 | 1.345800 |
| O3 | C16 | 1.375819 |
| O4 | C24 | 1.208064 |
| O5 | C25 | 1.323996 |
| O5 | C27 | 1.436708 |
| O6 | C25 | 1.207883 |
| N7 | C19 | 1.472700 |
| N7 | C20 | 1.459164 |
| N8 | C24 | 1.358730 |
| N8 | C26 | 1.457239 |
| C9 | C10 | 1.545789 |
| C9 | C13 | 1.519390 |
| C9 | C14 | 1.512286 |
| C10 | H29 | 1.094167 |
| C10 | C11 | 1.498913 |
| C10 | H30 | 1.090828 |
| C11 | C12 | 1.386724 |
| C11 | C15 | 1.381600 |
| C12 | C16 | 1.383128 |
| C13 | H33 | 1.090733 |
| C13 | H31 | 1.091985 |
| C13 | H32 | 1.091107 |
| C14 | H35 | 1.090534 |
| C14 | H36 | 1.091365 |
| C14 | H34 | 1.090947 |
| C15 | H37 | 1.082795 |
| C15 | C17 | 1.393475 |
| C16 | C18 | 1.387088 |
| C17 | C18 | 1.389120 |
| C17 | H38 | 1.081783 |
| C18 | H39 | 1.082996 |
| C19 | H40 | 1.090743 |
| C19 | C22 | 1.522820 |
| C19 | C21 | 1.524675 |
| C20 | H41 | 1.094969 |
| C20 | H42 | 1.090202 |
| C20 | C23 | 1.521004 |
| C21 | H45 | 1.091006 |
| C21 | H43 | 1.091711 |
| C21 | H44 | 1.089912 |
| C22 | H47 | 1.091416 |
| C22 | H46 | 1.091169 |
| C22 | H48 | 1.090165 |
| C23 | C25 | 1.505177 |
| C23 | H50 | 1.088920 |
| C23 | H49 | 1.093835 |
| C26 | H51 | 1.089725 |
| C26 | H52 | 1.086479 |
| C26 | H53 | 1.090868 |
| C27 | C28 | 1.511561 |
| C27 | H55 | 1.090813 |
| C27 | H54 | 1.089154 |
| C28 | H58 | 1.090724 |
| C28 | H57 | 1.089875 |
| C28 | H56 | 1.090621 |
Solvation input
| CPCM Dielectric | -0.03710399Eh |
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 | -1664.20662137 | Eh |
| Nuclear Repulsion | 3069.73693385 | Eh |
| Electronic Energy | -4733.94355523 | Eh |
| One Electron Energy | -8383.85375743 | Eh |
| Two Electron Energy | 3649.91020220 | Eh |
| Potential Energy | -3322.14408322 | Eh |
| Kinetic Energy | 1657.93746184 | Eh |
| Virial Ratio | 2.00378130 | |
| Dispersion correction | -0.034260989 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.27853 | 16.74510 | -0.53342 |
| y | -3.88624 | 3.41600 | -0.47024 |
| z | -3.26165 | 2.96717 | -0.29448 |
| μ [Debye] | 1.95633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.20662137 | Eh |
| Final Single Point Energy | -1664.24088236 | |
| CPCM Dielectric | -0.03710399 | Eh |
| Nuclear Repulsion | 3069.73693385 | Eh |
| Dispersion correction | -0.034260989 | Eh |
Report data
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