GENERAL INFO
| Title: | propoxycarbazone-Na_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429665 |
| 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 | O3 | 1.439545 |
| S1 | O4 | 1.444877 |
| S1 | N11 | 1.682187 |
| S1 | C13 | 1.781685 |
| O2 | C14 | 1.309605 |
| O2 | C18 | 1.438423 |
| O5 | C16 | 1.213775 |
| O6 | C17 | 1.195213 |
| O7 | C27 | 1.424631 |
| O7 | C25 | 1.325062 |
| O8 | C25 | 1.197651 |
| N9 | C16 | 1.373341 |
| N9 | C14 | 1.367811 |
| N9 | C21 | 1.441993 |
| N10 | C16 | 1.379718 |
| N10 | C17 | 1.407563 |
| N10 | N12 | 1.373615 |
| N11 | H28 | 1.018300 |
| N11 | C17 | 1.366923 |
| N12 | C14 | 1.279767 |
| C13 | C19 | 1.386805 |
| C13 | C15 | 1.396126 |
| C15 | C22 | 1.388954 |
| C15 | C25 | 1.495740 |
| C18 | C20 | 1.516023 |
| C18 | H29 | 1.089749 |
| C18 | H30 | 1.092256 |
| C19 | H31 | 1.079739 |
| C19 | C23 | 1.385483 |
| C20 | H32 | 1.091083 |
| C20 | C26 | 1.521858 |
| C20 | H33 | 1.093552 |
| C21 | H35 | 1.088349 |
| C21 | H34 | 1.086184 |
| C21 | H36 | 1.087989 |
| C22 | C24 | 1.385628 |
| C22 | H37 | 1.081533 |
| C23 | C24 | 1.384086 |
| C23 | H38 | 1.081307 |
| C24 | H39 | 1.081689 |
| C26 | H40 | 1.089334 |
| C26 | H41 | 1.091324 |
| C26 | H42 | 1.089879 |
| C27 | H45 | 1.085723 |
| C27 | H43 | 1.089747 |
| C27 | H44 | 1.089626 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37078872 | Eh |
| Nuclear Repulsion | 2873.31312171 | Eh |
| Electronic Energy | -4599.68391043 | Eh |
| One Electron Energy | -8078.18879339 | Eh |
| Two Electron Energy | 3478.50488297 | Eh |
| Potential Energy | -3446.60469107 | Eh |
| Kinetic Energy | 1720.23390235 | Eh |
| Virial Ratio | 2.00356747 | |
| Dispersion correction | -0.024137511 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.55210 | -27.04932 | 3.50277 |
| y | -10.61974 | 9.57731 | -1.04243 |
| z | 7.69531 | -6.93526 | 0.76005 |
| μ [Debye] | 9.48801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37078872 | Eh |
| Final Single Point Energy | -1726.39492623 | |
| Nuclear Repulsion | 2873.31312171 | Eh |
| Dispersion correction | -0.024137511 | Eh |
Report data
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