GENERAL INFO
| Title: | propoxycarbazone-Na_CONF141_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429580 |
| 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 | 1.450696 |
| S1 | N11 | 1.671331 |
| S1 | O3 | 1.445909 |
| S1 | C13 | 1.770827 |
| O2 | C14 | 1.303319 |
| O2 | C18 | 1.447875 |
| O5 | C16 | 1.217244 |
| O6 | C17 | 1.205211 |
| O7 | C25 | 1.315556 |
| O7 | C27 | 1.433461 |
| O8 | C25 | 1.205415 |
| N9 | C21 | 1.447479 |
| N9 | C16 | 1.362022 |
| N9 | C14 | 1.367862 |
| N10 | C16 | 1.383206 |
| N10 | C17 | 1.385270 |
| N10 | N12 | 1.376233 |
| N11 | H28 | 1.022083 |
| N11 | C17 | 1.367418 |
| N12 | C14 | 1.284736 |
| C13 | C19 | 1.385522 |
| C13 | C15 | 1.396125 |
| C15 | C25 | 1.493940 |
| C15 | C22 | 1.387327 |
| C18 | C20 | 1.511637 |
| C18 | H29 | 1.088276 |
| C18 | H30 | 1.089982 |
| C19 | C23 | 1.386628 |
| C19 | H31 | 1.079881 |
| C20 | C26 | 1.520874 |
| C20 | H33 | 1.092543 |
| C20 | H32 | 1.092847 |
| C21 | H36 | 1.086948 |
| C21 | H35 | 1.085384 |
| C21 | H34 | 1.086933 |
| C22 | H37 | 1.081515 |
| C22 | C24 | 1.388294 |
| C23 | C24 | 1.384331 |
| C23 | H38 | 1.080725 |
| C24 | H39 | 1.081058 |
| C26 | H42 | 1.090067 |
| C26 | H40 | 1.090939 |
| C26 | H41 | 1.090419 |
| C27 | H45 | 1.089077 |
| C27 | H44 | 1.085193 |
| C27 | H43 | 1.088938 |
Solvation input
| CPCM Dielectric | -0.05703518Eh |
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 | -1726.39631836 | Eh |
| Nuclear Repulsion | 2879.77532522 | Eh |
| Electronic Energy | -4606.17164358 | Eh |
| One Electron Energy | -8093.52685283 | Eh |
| Two Electron Energy | 3487.35520925 | Eh |
| Potential Energy | -3446.57698845 | Eh |
| Kinetic Energy | 1720.18067009 | Eh |
| Virial Ratio | 2.00361337 | |
| Dispersion correction | -0.023744359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.24677 | -21.02795 | 3.21882 |
| y | -11.97917 | 10.21533 | -1.76384 |
| z | 12.22378 | -9.53398 | 2.68980 |
| μ [Debye] | 11.56643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39631836 | Eh |
| Final Single Point Energy | -1726.42006272 | |
| CPCM Dielectric | -0.05703518 | Eh |
| Nuclear Repulsion | 2879.77532522 | Eh |
| Dispersion correction | -0.023744359 | Eh |
Report data
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