GENERAL INFO
| Title: | propoxycarbazone-Na_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429667 |
| 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 | N11 | 1.682499 |
| S1 | O3 | 1.444890 |
| S1 | C13 | 1.781821 |
| S1 | O4 | 1.439712 |
| O2 | C14 | 1.309729 |
| O2 | C18 | 1.438661 |
| O5 | C16 | 1.213867 |
| O6 | C17 | 1.195299 |
| O7 | C27 | 1.424593 |
| O7 | C25 | 1.325154 |
| O8 | C25 | 1.197584 |
| N9 | C16 | 1.373283 |
| N9 | C21 | 1.441898 |
| N9 | C14 | 1.367886 |
| N10 | C17 | 1.407452 |
| N10 | C16 | 1.379651 |
| N10 | N12 | 1.373413 |
| N11 | H28 | 1.018304 |
| N11 | C17 | 1.366964 |
| N12 | C14 | 1.279927 |
| C13 | C19 | 1.386685 |
| C13 | C15 | 1.396052 |
| C15 | C22 | 1.389093 |
| C15 | C25 | 1.495566 |
| C18 | C20 | 1.515570 |
| C18 | H29 | 1.089834 |
| C18 | H30 | 1.092316 |
| C19 | C23 | 1.385463 |
| C19 | H31 | 1.079689 |
| C20 | C26 | 1.521653 |
| C20 | H32 | 1.090907 |
| C20 | H33 | 1.093599 |
| C21 | H35 | 1.088296 |
| C21 | H36 | 1.086236 |
| C21 | H34 | 1.088137 |
| C22 | C24 | 1.385595 |
| C22 | H37 | 1.081528 |
| C23 | H38 | 1.081277 |
| C23 | C24 | 1.384151 |
| C24 | H39 | 1.081708 |
| C26 | H40 | 1.091156 |
| C26 | H42 | 1.089107 |
| C26 | H41 | 1.089680 |
| C27 | H44 | 1.086034 |
| C27 | H43 | 1.089947 |
| C27 | H45 | 1.089727 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37102532 | Eh |
| Nuclear Repulsion | 2861.83044623 | Eh |
| Electronic Energy | -4588.20147155 | Eh |
| One Electron Energy | -8055.27922567 | Eh |
| Two Electron Energy | 3467.07775412 | Eh |
| Potential Energy | -3446.60313240 | Eh |
| Kinetic Energy | 1720.23210709 | Eh |
| Virial Ratio | 2.00356866 | |
| Dispersion correction | -0.024019040 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.19158 | -27.23968 | 2.95189 |
| y | -3.10360 | 2.88823 | -0.21537 |
| z | -9.35012 | 7.21195 | -2.13817 |
| μ [Debye] | 9.28081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37102532 | Eh |
| Final Single Point Energy | -1726.39504436 | |
| Nuclear Repulsion | 2861.83044623 | Eh |
| Dispersion correction | -0.024019040 | Eh |
Report data
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