GENERAL INFO
| Title: | propoxycarbazone-Na_CONF103_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429594 |
| 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 | 1.674857 |
| S1 | O4 | 1.447202 |
| S1 | O3 | 1.447027 |
| S1 | C13 | 1.775913 |
| O2 | C14 | 1.302362 |
| O2 | C18 | 1.443650 |
| O5 | C16 | 1.217403 |
| O6 | C17 | 1.204237 |
| O7 | C25 | 1.313322 |
| O7 | C27 | 1.434006 |
| O8 | C25 | 1.206444 |
| N9 | C16 | 1.361075 |
| N9 | C14 | 1.367279 |
| N9 | C21 | 1.447552 |
| N10 | C16 | 1.383680 |
| N10 | C17 | 1.383704 |
| N10 | N12 | 1.376834 |
| N11 | H28 | 1.022196 |
| N11 | C17 | 1.371655 |
| N12 | C14 | 1.284703 |
| C13 | C19 | 1.385963 |
| C13 | C15 | 1.395911 |
| C15 | C25 | 1.495185 |
| C15 | C22 | 1.387611 |
| C18 | C20 | 1.509513 |
| C18 | H30 | 1.092254 |
| C18 | H29 | 1.092216 |
| C19 | C23 | 1.386588 |
| C19 | H31 | 1.080474 |
| C20 | H33 | 1.092175 |
| C20 | H32 | 1.092167 |
| C20 | C26 | 1.521522 |
| C21 | H34 | 1.086710 |
| C21 | H36 | 1.086957 |
| C21 | H35 | 1.085360 |
| C22 | H37 | 1.081685 |
| C22 | C24 | 1.387331 |
| C23 | C24 | 1.384246 |
| C23 | H38 | 1.080717 |
| C24 | H39 | 1.080993 |
| C26 | H41 | 1.090953 |
| C26 | H42 | 1.089312 |
| C26 | H40 | 1.090990 |
| C27 | H43 | 1.088856 |
| C27 | H44 | 1.085055 |
| C27 | H45 | 1.088490 |
Solvation input
| CPCM Dielectric | -0.05683637Eh |
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 | -1726.39568038 | Eh |
| Nuclear Repulsion | 2908.17248646 | Eh |
| Electronic Energy | -4634.56816684 | Eh |
| One Electron Energy | -8149.73341330 | Eh |
| Two Electron Energy | 3515.16524646 | Eh |
| Potential Energy | -3446.57144702 | Eh |
| Kinetic Energy | 1720.17576664 | Eh |
| Virial Ratio | 2.00361586 | |
| Dispersion correction | -0.024986864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.56823 | -28.41452 | 3.15371 |
| y | -12.06331 | 11.18592 | -0.87738 |
| z | 8.33437 | -5.78995 | 2.54442 |
| μ [Debye] | 10.53844 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39568038 | Eh |
| Final Single Point Energy | -1726.42066724 | |
| CPCM Dielectric | -0.05683637 | Eh |
| Nuclear Repulsion | 2908.17248646 | Eh |
| Dispersion correction | -0.024986864 | Eh |
Report data
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