GENERAL INFO
| Title: | propoxycarbazone-Na_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429528 |
| 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 | 1.671793 |
| S1 | O4 | 1.450871 |
| S1 | O3 | 1.446266 |
| S1 | C13 | 1.772013 |
| O2 | C14 | 1.303249 |
| O2 | C18 | 1.448135 |
| O5 | C16 | 1.218069 |
| O6 | C17 | 1.204910 |
| O7 | C25 | 1.315572 |
| O7 | C27 | 1.432556 |
| O8 | C25 | 1.204543 |
| N9 | C21 | 1.447390 |
| N9 | C16 | 1.361228 |
| N9 | C14 | 1.367965 |
| N10 | C16 | 1.382126 |
| N10 | C17 | 1.386316 |
| N10 | N12 | 1.376135 |
| N11 | H28 | 1.021599 |
| N11 | C17 | 1.366784 |
| N12 | C14 | 1.284789 |
| C13 | C15 | 1.396683 |
| C13 | C19 | 1.386507 |
| C15 | C25 | 1.493257 |
| C15 | C22 | 1.387669 |
| C18 | C20 | 1.511672 |
| C18 | H29 | 1.088123 |
| C18 | H30 | 1.089979 |
| C19 | H31 | 1.079530 |
| C19 | C23 | 1.386201 |
| C20 | C26 | 1.520924 |
| C20 | H33 | 1.092497 |
| C20 | H32 | 1.092791 |
| C21 | H36 | 1.086923 |
| C21 | H35 | 1.085253 |
| C21 | H34 | 1.086620 |
| C22 | H37 | 1.081453 |
| C22 | C24 | 1.387404 |
| C23 | H38 | 1.080686 |
| C23 | C24 | 1.384266 |
| C24 | H39 | 1.080980 |
| C26 | H41 | 1.090018 |
| C26 | H42 | 1.090899 |
| C26 | H40 | 1.090302 |
| C27 | H44 | 1.084201 |
| C27 | H45 | 1.088251 |
| C27 | H43 | 1.088557 |
Solvation input
| CPCM Dielectric | -0.05677685Eh |
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 | -1726.39614413 | Eh |
| Nuclear Repulsion | 2897.31255650 | Eh |
| Electronic Energy | -4623.70870063 | Eh |
| One Electron Energy | -8127.01388877 | Eh |
| Two Electron Energy | 3503.30518814 | Eh |
| Potential Energy | -3446.58449204 | Eh |
| Kinetic Energy | 1720.18834791 | Eh |
| Virial Ratio | 2.00360879 | |
| Dispersion correction | -0.024817707 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.01331 | -23.85613 | 5.15717 |
| y | -11.17913 | 9.56311 | -1.61603 |
| z | 8.92285 | -7.47949 | 1.44336 |
| μ [Debye] | 14.21846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39614413 | Eh |
| Final Single Point Energy | -1726.42096184 | |
| CPCM Dielectric | -0.05677685 | Eh |
| Nuclear Repulsion | 2897.3125565 | Eh |
| Dispersion correction | -0.024817707 | Eh |
Report data
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