GENERAL INFO
| Title: | Benfuracarb_CONF317_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387199 |
| 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 | 1.655449 |
| S1 | N8 | 1.726765 |
| O2 | C12 | 1.340781 |
| O2 | C9 | 1.465782 |
| O3 | C16 | 1.378907 |
| O3 | C24 | 1.344945 |
| O4 | C24 | 1.210896 |
| O5 | C27 | 1.438850 |
| O5 | C25 | 1.323767 |
| O6 | C25 | 1.210873 |
| N7 | C19 | 1.473225 |
| N7 | C20 | 1.461007 |
| N8 | C24 | 1.356173 |
| N8 | C26 | 1.458582 |
| C9 | C13 | 1.513530 |
| C9 | C10 | 1.548127 |
| C9 | C14 | 1.516677 |
| C10 | H30 | 1.092984 |
| C10 | H29 | 1.090977 |
| C10 | C11 | 1.497941 |
| C11 | C15 | 1.382532 |
| C11 | C12 | 1.384940 |
| C12 | C16 | 1.384265 |
| C13 | H32 | 1.090744 |
| C13 | H31 | 1.090124 |
| C13 | H33 | 1.091378 |
| C14 | H36 | 1.091685 |
| C14 | H35 | 1.090941 |
| C14 | H34 | 1.090206 |
| C15 | H37 | 1.082404 |
| C15 | C17 | 1.393180 |
| C16 | C18 | 1.385826 |
| C17 | H38 | 1.081432 |
| C17 | C18 | 1.389776 |
| C18 | H39 | 1.082665 |
| C19 | C22 | 1.522811 |
| C19 | H40 | 1.091814 |
| C19 | C21 | 1.525556 |
| C20 | H41 | 1.091228 |
| C20 | H42 | 1.089975 |
| C20 | C23 | 1.521014 |
| C21 | H44 | 1.091719 |
| C21 | H43 | 1.090512 |
| C21 | H45 | 1.090572 |
| C22 | H46 | 1.090332 |
| C22 | H47 | 1.090669 |
| C22 | H48 | 1.091090 |
| C23 | H49 | 1.092584 |
| C23 | H50 | 1.088370 |
| C23 | C25 | 1.503323 |
| C26 | H53 | 1.090433 |
| C26 | H51 | 1.086059 |
| C26 | H52 | 1.089282 |
| C27 | H54 | 1.088425 |
| C27 | H55 | 1.090497 |
| C27 | C28 | 1.511125 |
| C28 | H57 | 1.090247 |
| C28 | H58 | 1.090203 |
| C28 | H56 | 1.089791 |
Solvation input
| CPCM Dielectric | -0.04414532Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.19525667 | Eh |
| Nuclear Repulsion | 3136.51993940 | Eh |
| Electronic Energy | -4800.71519607 | Eh |
| One Electron Energy | -8517.24370849 | Eh |
| Two Electron Energy | 3716.52851242 | Eh |
| Potential Energy | -3322.12186907 | Eh |
| Kinetic Energy | 1657.92661240 | Eh |
| Virial Ratio | 2.00378101 | |
| Dispersion correction | -0.035472785 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.44322 | 13.61102 | 0.16779 |
| y | 2.98158 | -3.19047 | -0.20889 |
| z | -19.86763 | 18.81153 | -1.05610 |
| μ [Debye] | 2.76945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.19525667 | Eh |
| Final Single Point Energy | -1664.23072945 | |
| CPCM Dielectric | -0.04414532 | Eh |
| Nuclear Repulsion | 3136.5199394 | Eh |
| Dispersion correction | -0.035472785 | Eh |
Report data
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