GENERAL INFO
| Title: | propoxycarbazone-Na_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429582 |
| 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 | 1.450617 |
| S1 | N11 | 1.672268 |
| S1 | O3 | 1.446307 |
| S1 | C13 | 1.772780 |
| O2 | C14 | 1.303800 |
| O2 | C18 | 1.444071 |
| O5 | C16 | 1.218201 |
| O6 | C17 | 1.204890 |
| O7 | C25 | 1.315959 |
| O7 | C27 | 1.432651 |
| O8 | C25 | 1.204734 |
| N9 | C21 | 1.447482 |
| N9 | C16 | 1.361425 |
| N9 | C14 | 1.367443 |
| N10 | C16 | 1.382384 |
| N10 | C17 | 1.386245 |
| N10 | N12 | 1.375751 |
| N11 | H28 | 1.021312 |
| N11 | C17 | 1.366021 |
| N12 | C14 | 1.284623 |
| C13 | C19 | 1.386501 |
| C13 | C15 | 1.396887 |
| C15 | C22 | 1.387776 |
| C15 | C25 | 1.492886 |
| C18 | H30 | 1.088465 |
| C18 | H29 | 1.091958 |
| C18 | C20 | 1.513672 |
| C19 | C23 | 1.386092 |
| C19 | H31 | 1.079557 |
| C20 | C26 | 1.522041 |
| C20 | H32 | 1.091089 |
| C20 | H33 | 1.091987 |
| C21 | H35 | 1.086934 |
| C21 | H34 | 1.085364 |
| C21 | H36 | 1.086762 |
| C22 | H37 | 1.081542 |
| C22 | C24 | 1.387431 |
| C23 | C24 | 1.384280 |
| C23 | H38 | 1.080738 |
| C24 | H39 | 1.081005 |
| C26 | H40 | 1.091024 |
| C26 | H41 | 1.089220 |
| C26 | H42 | 1.090974 |
| C27 | H43 | 1.089086 |
| C27 | H44 | 1.084957 |
| C27 | H45 | 1.088736 |
Solvation input
| CPCM Dielectric | -0.05630170Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.39721644 | Eh |
| Nuclear Repulsion | 2867.53129088 | Eh |
| Electronic Energy | -4593.92850732 | Eh |
| One Electron Energy | -8067.46554197 | Eh |
| Two Electron Energy | 3473.53703466 | Eh |
| Potential Energy | -3446.58115003 | Eh |
| Kinetic Energy | 1720.18393359 | Eh |
| Virial Ratio | 2.00361199 | |
| Dispersion correction | -0.023882088 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.90983 | -26.00447 | 4.90536 |
| y | -10.44425 | 9.20679 | -1.23746 |
| z | 0.58984 | 1.18853 | 1.77837 |
| μ [Debye] | 13.63041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39721644 | Eh |
| Final Single Point Energy | -1726.42109852 | |
| CPCM Dielectric | -0.0563017 | Eh |
| Nuclear Repulsion | 2867.53129088 | Eh |
| Dispersion correction | -0.023882088 | Eh |
Report data
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