GENERAL INFO
| Title: | Benfuracarb_CONF556_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/387266 |
| 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 | 1.659580 |
| S1 | N8 | 1.716393 |
| O2 | C9 | 1.450928 |
| O2 | C12 | 1.338621 |
| O3 | C24 | 1.350002 |
| O3 | C16 | 1.373213 |
| O4 | C24 | 1.198829 |
| O5 | C27 | 1.428797 |
| O5 | C25 | 1.328498 |
| O6 | C25 | 1.203245 |
| N7 | C19 | 1.467511 |
| N7 | C20 | 1.458407 |
| N8 | C26 | 1.455781 |
| N8 | C24 | 1.370487 |
| C9 | C14 | 1.514572 |
| C9 | C13 | 1.521558 |
| C9 | C10 | 1.547847 |
| C10 | C11 | 1.498713 |
| C10 | H30 | 1.091249 |
| C10 | H29 | 1.094840 |
| C11 | C12 | 1.386109 |
| C11 | C15 | 1.380613 |
| C12 | C16 | 1.382151 |
| C13 | H33 | 1.090921 |
| C13 | H31 | 1.090908 |
| C13 | H32 | 1.089871 |
| C14 | H34 | 1.090257 |
| C14 | H36 | 1.090209 |
| C14 | H35 | 1.090420 |
| C15 | H37 | 1.082492 |
| C15 | C17 | 1.391698 |
| C16 | C18 | 1.385592 |
| C17 | H38 | 1.081417 |
| C17 | C18 | 1.389006 |
| C18 | H39 | 1.082546 |
| C19 | C22 | 1.524484 |
| C19 | H40 | 1.092544 |
| C19 | C21 | 1.526525 |
| C20 | H42 | 1.090079 |
| C20 | H41 | 1.093844 |
| C20 | C23 | 1.522311 |
| C21 | H44 | 1.090649 |
| C21 | H43 | 1.089761 |
| C21 | H45 | 1.091275 |
| C22 | H47 | 1.090542 |
| C22 | H46 | 1.089364 |
| C22 | H48 | 1.091079 |
| C23 | C25 | 1.505314 |
| C23 | H49 | 1.089031 |
| C23 | H50 | 1.094650 |
| C26 | H52 | 1.089657 |
| C26 | H53 | 1.086149 |
| C26 | H51 | 1.090590 |
| C27 | C28 | 1.509879 |
| C27 | H55 | 1.093516 |
| C27 | H54 | 1.090817 |
| C28 | H57 | 1.089863 |
| C28 | H58 | 1.090054 |
| C28 | H56 | 1.090013 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1664.17796225 | Eh |
| Nuclear Repulsion | 3133.68294587 | Eh |
| Electronic Energy | -4797.86090812 | Eh |
| One Electron Energy | -8510.19047711 | Eh |
| Two Electron Energy | 3712.32956899 | Eh |
| Potential Energy | -3322.17276767 | Eh |
| Kinetic Energy | 1657.99480542 | Eh |
| Virial Ratio | 2.00372930 | |
| Dispersion correction | -0.035564834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.42417 | 1.71540 | 0.29123 |
| y | 0.96116 | -1.16886 | -0.20770 |
| z | 0.93428 | -0.36780 | 0.56648 |
| μ [Debye] | 1.70292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1664.17796225 | Eh |
| Final Single Point Energy | -1664.21352708 | |
| Nuclear Repulsion | 3133.68294587 | Eh |
| Dispersion correction | -0.035564834 | Eh |
Report data
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