GENERAL INFO
| Title: | propoxycarbazone-Na_CONF108_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429592 |
| 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 | 1.675299 |
| S1 | O4 | 1.446973 |
| S1 | O3 | 1.447055 |
| S1 | C13 | 1.776623 |
| O2 | C18 | 1.444989 |
| O2 | C14 | 1.301316 |
| O5 | C16 | 1.217628 |
| O6 | C17 | 1.204255 |
| O7 | C25 | 1.313345 |
| O7 | C27 | 1.433545 |
| O8 | C25 | 1.206399 |
| N9 | C21 | 1.447307 |
| N9 | C16 | 1.360757 |
| N9 | C14 | 1.367625 |
| N10 | C16 | 1.383330 |
| N10 | C17 | 1.383906 |
| N10 | N12 | 1.376610 |
| N11 | H28 | 1.022402 |
| N11 | C17 | 1.371187 |
| N12 | C14 | 1.284888 |
| C13 | C19 | 1.385789 |
| C13 | C15 | 1.395835 |
| C15 | C25 | 1.494720 |
| C15 | C22 | 1.387439 |
| C18 | C20 | 1.508082 |
| C18 | H30 | 1.091449 |
| C18 | H29 | 1.092422 |
| C19 | C23 | 1.386295 |
| C19 | H31 | 1.080242 |
| C20 | H33 | 1.092286 |
| C20 | H32 | 1.092529 |
| C20 | C26 | 1.520667 |
| C21 | H34 | 1.086696 |
| C21 | H36 | 1.085329 |
| C21 | H35 | 1.086493 |
| C22 | H37 | 1.081559 |
| C22 | C24 | 1.387224 |
| C23 | C24 | 1.384036 |
| C23 | H38 | 1.080672 |
| C24 | H39 | 1.080697 |
| C26 | H41 | 1.090025 |
| C26 | H40 | 1.091259 |
| C26 | H42 | 1.089839 |
| C27 | H44 | 1.088975 |
| C27 | H45 | 1.085007 |
| C27 | H43 | 1.088567 |
Solvation input
| CPCM Dielectric | -0.05676664Eh |
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 | -1726.39566836 | Eh |
| Nuclear Repulsion | 2913.19732213 | Eh |
| Electronic Energy | -4639.59299049 | Eh |
| One Electron Energy | -8159.78931938 | Eh |
| Two Electron Energy | 3520.19632889 | Eh |
| Potential Energy | -3446.58264420 | Eh |
| Kinetic Energy | 1720.18697584 | Eh |
| Virial Ratio | 2.00360931 | |
| Dispersion correction | -0.025310952 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.12131 | -29.99163 | 3.12968 |
| y | -7.62512 | 6.68892 | -0.93620 |
| z | 7.05005 | -4.56319 | 2.48686 |
| μ [Debye] | 10.43558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39566836 | Eh |
| Final Single Point Energy | -1726.42097931 | |
| CPCM Dielectric | -0.05676664 | Eh |
| Nuclear Repulsion | 2913.19732213 | Eh |
| Dispersion correction | -0.025310952 | Eh |
Report data
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