GENERAL INFO
| Title: | propoxycarbazone-Na_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429682 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.445147 |
| S1 | N11 | 1.682188 |
| S1 | C13 | 1.781673 |
| S1 | O3 | 1.439774 |
| O2 | C14 | 1.309919 |
| O2 | C18 | 1.437251 |
| O5 | C16 | 1.213805 |
| O6 | C17 | 1.195344 |
| O7 | C25 | 1.325158 |
| O7 | C27 | 1.424621 |
| O8 | C25 | 1.197516 |
| N9 | C21 | 1.442067 |
| N9 | C16 | 1.373518 |
| N9 | C14 | 1.367670 |
| N10 | C16 | 1.379684 |
| N10 | C17 | 1.407093 |
| N10 | N12 | 1.373577 |
| N11 | H28 | 1.018247 |
| N11 | C17 | 1.366623 |
| N12 | C14 | 1.279831 |
| C13 | C19 | 1.386646 |
| C13 | C15 | 1.396053 |
| C15 | C22 | 1.388957 |
| C15 | C25 | 1.495486 |
| C18 | H30 | 1.089813 |
| C18 | H29 | 1.092941 |
| C18 | C20 | 1.515796 |
| C19 | C23 | 1.385367 |
| C19 | H31 | 1.079603 |
| C20 | C26 | 1.523159 |
| C20 | H32 | 1.090785 |
| C20 | H33 | 1.092569 |
| C21 | H34 | 1.088319 |
| C21 | H36 | 1.086235 |
| C21 | H35 | 1.088014 |
| C22 | C24 | 1.385701 |
| C22 | H37 | 1.081550 |
| C23 | C24 | 1.384094 |
| C23 | H38 | 1.081260 |
| C24 | H39 | 1.081688 |
| C26 | H40 | 1.090607 |
| C26 | H41 | 1.088722 |
| C26 | H42 | 1.091282 |
| C27 | H44 | 1.086084 |
| C27 | H45 | 1.089856 |
| C27 | H43 | 1.089659 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37119055 | Eh |
| Nuclear Repulsion | 2856.19288524 | Eh |
| Electronic Energy | -4582.56407579 | Eh |
| One Electron Energy | -8044.01352537 | Eh |
| Two Electron Energy | 3461.44944958 | Eh |
| Potential Energy | -3446.60412515 | Eh |
| Kinetic Energy | 1720.23293461 | Eh |
| Virial Ratio | 2.00356827 | |
| Dispersion correction | -0.023633270 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.26195 | -26.83132 | 3.43063 |
| y | -9.55966 | 8.73300 | -0.82666 |
| z | -0.44444 | 1.39433 | 0.94989 |
| μ [Debye] | 9.28883 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37119055 | Eh |
| Final Single Point Energy | -1726.39482382 | |
| Nuclear Repulsion | 2856.19288524 | Eh |
| Dispersion correction | -0.023633270 | Eh |
Report data
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