GENERAL INFO
| Title: | propoxycarbazone-Na_CONF170_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429570 |
| 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 | 1.671893 |
| S1 | O3 | 1.451059 |
| S1 | O4 | 1.446317 |
| S1 | C13 | 1.771675 |
| O2 | C14 | 1.301717 |
| O2 | C18 | 1.444325 |
| O5 | C16 | 1.217171 |
| O6 | C17 | 1.205466 |
| O7 | C25 | 1.315436 |
| O7 | C27 | 1.433685 |
| O8 | C25 | 1.205231 |
| N9 | C14 | 1.366979 |
| N9 | C21 | 1.447236 |
| N9 | C16 | 1.361884 |
| N10 | C16 | 1.383829 |
| N10 | C17 | 1.385140 |
| N10 | N12 | 1.376546 |
| N11 | H28 | 1.022199 |
| N11 | C17 | 1.367251 |
| N12 | C14 | 1.284876 |
| C13 | C19 | 1.385413 |
| C13 | C15 | 1.395805 |
| C15 | C22 | 1.387624 |
| C15 | C25 | 1.493464 |
| C18 | C20 | 1.508058 |
| C18 | H29 | 1.091261 |
| C18 | H30 | 1.091766 |
| C19 | C23 | 1.386373 |
| C19 | H31 | 1.079668 |
| C20 | H33 | 1.092234 |
| C20 | H32 | 1.092035 |
| C20 | C26 | 1.520299 |
| C21 | H35 | 1.086818 |
| C21 | H36 | 1.086901 |
| C21 | H34 | 1.085394 |
| C22 | H37 | 1.081230 |
| C22 | C24 | 1.387990 |
| C23 | H38 | 1.080637 |
| C23 | C24 | 1.383917 |
| C24 | H39 | 1.081029 |
| C26 | H42 | 1.089702 |
| C26 | H41 | 1.090983 |
| C26 | H40 | 1.089975 |
| C27 | H43 | 1.089721 |
| C27 | H45 | 1.089684 |
| C27 | H44 | 1.085323 |
Solvation input
| CPCM Dielectric | -0.05725089Eh |
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 | -1726.39838504 | Eh |
| Nuclear Repulsion | 2850.46470076 | Eh |
| Electronic Energy | -4576.86308580 | Eh |
| One Electron Energy | -8034.76967183 | Eh |
| Two Electron Energy | 3457.90658603 | Eh |
| Potential Energy | -3446.59005024 | Eh |
| Kinetic Energy | 1720.19166520 | Eh |
| Virial Ratio | 2.00360816 | |
| Dispersion correction | -0.022994746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.26955 | -26.91716 | 2.35239 |
| y | -6.64513 | 5.65839 | -0.98674 |
| z | -15.25544 | 11.38692 | -3.86852 |
| μ [Debye] | 11.77838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39838504 | Eh |
| Final Single Point Energy | -1726.42137978 | |
| CPCM Dielectric | -0.05725089 | Eh |
| Nuclear Repulsion | 2850.46470076 | Eh |
| Dispersion correction | -0.022994746 | Eh |
Report data
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