GENERAL INFO
| Title: | propoxycarbazone-Na_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429625 |
| 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 | 1.672870 |
| S1 | O3 | 1.449065 |
| S1 | C13 | 1.773747 |
| S1 | O4 | 1.444626 |
| O2 | C14 | 1.303452 |
| O2 | C18 | 1.444536 |
| O5 | C16 | 1.217017 |
| O6 | C17 | 1.202930 |
| O7 | C25 | 1.316883 |
| O7 | C27 | 1.430308 |
| O8 | C25 | 1.202554 |
| N9 | C16 | 1.363303 |
| N9 | C21 | 1.445770 |
| N9 | C14 | 1.367139 |
| N10 | C17 | 1.389021 |
| N10 | C16 | 1.381620 |
| N10 | N12 | 1.374602 |
| N11 | H28 | 1.021072 |
| N11 | C17 | 1.366273 |
| N12 | C14 | 1.283592 |
| C13 | C19 | 1.386621 |
| C13 | C15 | 1.396870 |
| C15 | C22 | 1.387965 |
| C15 | C25 | 1.494153 |
| C18 | C20 | 1.513630 |
| C18 | H29 | 1.089012 |
| C18 | H30 | 1.091928 |
| C19 | C23 | 1.386218 |
| C19 | H31 | 1.080011 |
| C20 | C26 | 1.520530 |
| C20 | H32 | 1.091587 |
| C20 | H33 | 1.093450 |
| C21 | H35 | 1.087649 |
| C21 | H36 | 1.085987 |
| C21 | H34 | 1.087644 |
| C22 | C24 | 1.387254 |
| C22 | H37 | 1.081909 |
| C23 | H38 | 1.081171 |
| C23 | C24 | 1.384277 |
| C24 | H39 | 1.081538 |
| C26 | H40 | 1.091814 |
| C26 | H42 | 1.090285 |
| C26 | H41 | 1.090752 |
| C27 | H44 | 1.085711 |
| C27 | H43 | 1.089419 |
| C27 | H45 | 1.089779 |
Solvation input
| CPCM Dielectric | -0.04602302Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.40120635 | Eh |
| Nuclear Repulsion | 2868.19717961 | Eh |
| Electronic Energy | -4594.59838596 | Eh |
| One Electron Energy | -8068.70590679 | Eh |
| Two Electron Energy | 3474.10752083 | Eh |
| Potential Energy | -3446.59591357 | Eh |
| Kinetic Energy | 1720.19470722 | Eh |
| Virial Ratio | 2.00360802 | |
| Dispersion correction | -0.024150391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.35780 | -26.49886 | 3.85895 |
| y | -3.23117 | 3.05240 | -0.17877 |
| z | -10.02738 | 6.77641 | -3.25098 |
| μ [Debye] | 12.83351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40120635 | Eh |
| Final Single Point Energy | -1726.42535674 | |
| CPCM Dielectric | -0.04602302 | Eh |
| Nuclear Repulsion | 2868.19717961 | Eh |
| Dispersion correction | -0.024150391 | Eh |
Report data
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