GENERAL INFO
| Title: | propoxycarbazone-Na_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429536 |
| 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 | 1.450534 |
| S1 | N11 | 1.672275 |
| S1 | O3 | 1.446136 |
| S1 | C13 | 1.772566 |
| O2 | C18 | 1.447637 |
| O2 | C14 | 1.303128 |
| O5 | C16 | 1.218360 |
| O6 | C17 | 1.204883 |
| O7 | C25 | 1.316007 |
| O7 | C27 | 1.432560 |
| O8 | C25 | 1.204757 |
| N9 | C21 | 1.447441 |
| N9 | C16 | 1.361233 |
| N9 | C14 | 1.368239 |
| N10 | C16 | 1.382242 |
| N10 | C17 | 1.386104 |
| N10 | N12 | 1.375924 |
| N11 | H28 | 1.021384 |
| N11 | C17 | 1.366293 |
| N12 | C14 | 1.284663 |
| C13 | C19 | 1.386619 |
| C13 | C15 | 1.396875 |
| C15 | C22 | 1.387780 |
| C15 | C25 | 1.493091 |
| C18 | C20 | 1.511474 |
| C18 | H30 | 1.088226 |
| C18 | H29 | 1.089969 |
| C19 | C23 | 1.386135 |
| C19 | H31 | 1.079607 |
| C20 | H32 | 1.092526 |
| C20 | H33 | 1.092888 |
| C20 | C26 | 1.520749 |
| C21 | H34 | 1.086924 |
| C21 | H36 | 1.085353 |
| C21 | H35 | 1.086816 |
| C22 | C24 | 1.387373 |
| C22 | H37 | 1.081528 |
| C23 | C24 | 1.384319 |
| C23 | H38 | 1.080728 |
| C24 | H39 | 1.081004 |
| C26 | H42 | 1.090796 |
| C26 | H40 | 1.089969 |
| C26 | H41 | 1.090276 |
| C27 | H45 | 1.089107 |
| C27 | H43 | 1.084944 |
| C27 | H44 | 1.088720 |
Solvation input
| CPCM Dielectric | -0.05649400Eh |
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 | -1726.39636297 | Eh |
| Nuclear Repulsion | 2879.52193177 | Eh |
| Electronic Energy | -4605.91829474 | Eh |
| One Electron Energy | -8091.57320473 | Eh |
| Two Electron Energy | 3485.65490999 | Eh |
| Potential Energy | -3446.57974040 | Eh |
| Kinetic Energy | 1720.18337743 | Eh |
| Virial Ratio | 2.00361182 | |
| Dispersion correction | -0.024568099 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.90220 | -24.96624 | 4.93595 |
| y | -5.60937 | 4.29772 | -1.31166 |
| z | -1.22907 | 3.03362 | 1.80455 |
| μ [Debye] | 13.76812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39636297 | Eh |
| Final Single Point Energy | -1726.42093107 | |
| CPCM Dielectric | -0.056494 | Eh |
| Nuclear Repulsion | 2879.52193177 | Eh |
| Dispersion correction | -0.024568099 | Eh |
Report data
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