GENERAL INFO
| Title: | propoxycarbazone-Na_CONF140_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429677 |
| 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 | 1.681334 |
| S1 | O3 | 1.445117 |
| S1 | C13 | 1.781519 |
| S1 | O4 | 1.439761 |
| O2 | C14 | 1.309256 |
| O2 | C18 | 1.436921 |
| O5 | C16 | 1.213814 |
| O6 | C17 | 1.194970 |
| O7 | C25 | 1.324984 |
| O7 | C27 | 1.424631 |
| O8 | C25 | 1.197643 |
| N9 | C21 | 1.441734 |
| N9 | C16 | 1.373485 |
| N9 | C14 | 1.367682 |
| N10 | C16 | 1.379868 |
| N10 | C17 | 1.407833 |
| N10 | N12 | 1.373788 |
| N11 | H28 | 1.018245 |
| N11 | C17 | 1.367391 |
| N12 | C14 | 1.279531 |
| C13 | C19 | 1.386717 |
| C13 | C15 | 1.396211 |
| C15 | C22 | 1.388840 |
| C15 | C25 | 1.495691 |
| C18 | C20 | 1.510752 |
| C18 | H30 | 1.092694 |
| C18 | H29 | 1.093567 |
| C19 | C23 | 1.385544 |
| C19 | H31 | 1.079707 |
| C20 | H32 | 1.092760 |
| C20 | H33 | 1.092860 |
| C20 | C26 | 1.522260 |
| C21 | H35 | 1.088092 |
| C21 | H36 | 1.088481 |
| C21 | H34 | 1.086244 |
| C22 | C24 | 1.385682 |
| C22 | H37 | 1.081531 |
| C23 | H38 | 1.081264 |
| C23 | C24 | 1.384007 |
| C24 | H39 | 1.081678 |
| C26 | H41 | 1.089206 |
| C26 | H42 | 1.089338 |
| C26 | H40 | 1.091114 |
| C27 | H44 | 1.089858 |
| C27 | H45 | 1.085937 |
| C27 | H43 | 1.089674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37170168 | Eh |
| Nuclear Repulsion | 2842.49461635 | Eh |
| Electronic Energy | -4568.86631804 | Eh |
| One Electron Energy | -8016.56190237 | Eh |
| Two Electron Energy | 3447.69558433 | Eh |
| Potential Energy | -3446.60198675 | Eh |
| Kinetic Energy | 1720.23028507 | Eh |
| Virial Ratio | 2.00357011 | |
| Dispersion correction | -0.023458529 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.00500 | -29.69242 | 3.31258 |
| y | -7.60896 | 6.72370 | -0.88526 |
| z | -15.10300 | 13.33398 | -1.76902 |
| μ [Debye] | 9.80697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37170168 | Eh |
| Final Single Point Energy | -1726.39516021 | |
| Nuclear Repulsion | 2842.49461635 | Eh |
| Dispersion correction | -0.023458529 | Eh |
Report data
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