GENERAL INFO
| Title: | propoxycarbazone-Na_CONF191_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429626 |
| 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 | 1.670594 |
| S1 | O3 | 1.449100 |
| S1 | C13 | 1.772354 |
| S1 | O4 | 1.445299 |
| O2 | C14 | 1.302235 |
| O2 | C18 | 1.442612 |
| O5 | C16 | 1.215454 |
| O6 | C17 | 1.203170 |
| O7 | C27 | 1.431779 |
| O7 | C25 | 1.315793 |
| O8 | C25 | 1.203748 |
| N9 | C21 | 1.445620 |
| N9 | C16 | 1.364010 |
| N9 | C14 | 1.366202 |
| N10 | C16 | 1.383057 |
| N10 | C17 | 1.388130 |
| N10 | N12 | 1.375702 |
| N11 | H28 | 1.021585 |
| N11 | C17 | 1.367100 |
| N12 | C14 | 1.283728 |
| C13 | C19 | 1.385499 |
| C13 | C15 | 1.396856 |
| C15 | C22 | 1.387841 |
| C15 | C25 | 1.494199 |
| C18 | H29 | 1.092995 |
| C18 | H30 | 1.092076 |
| C18 | C20 | 1.508738 |
| C19 | C23 | 1.386858 |
| C19 | H31 | 1.080034 |
| C20 | C26 | 1.520795 |
| C20 | H32 | 1.092957 |
| C20 | H33 | 1.092710 |
| C21 | H36 | 1.087452 |
| C21 | H34 | 1.087900 |
| C21 | H35 | 1.085949 |
| C22 | C24 | 1.388093 |
| C22 | H37 | 1.081688 |
| C23 | H38 | 1.081135 |
| C23 | C24 | 1.383831 |
| C24 | H39 | 1.081511 |
| C26 | H41 | 1.090351 |
| C26 | H42 | 1.090237 |
| C26 | H40 | 1.091732 |
| C27 | H44 | 1.089640 |
| C27 | H43 | 1.089835 |
| C27 | H45 | 1.085841 |
Solvation input
| CPCM Dielectric | -0.04767176Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.40269359 | Eh |
| Nuclear Repulsion | 2827.89839451 | Eh |
| Electronic Energy | -4554.30108810 | Eh |
| One Electron Energy | -7989.40102234 | Eh |
| Two Electron Energy | 3435.09993424 | Eh |
| Potential Energy | -3446.59568307 | Eh |
| Kinetic Energy | 1720.19298947 | Eh |
| Virial Ratio | 2.00360989 | |
| Dispersion correction | -0.022441330 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.21906 | -25.06050 | 2.15856 |
| y | -8.55673 | 7.32820 | -1.22853 |
| z | -18.53036 | 15.14547 | -3.38490 |
| μ [Debye] | 10.67138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40269359 | Eh |
| Final Single Point Energy | -1726.42513492 | |
| CPCM Dielectric | -0.04767176 | Eh |
| Nuclear Repulsion | 2827.89839451 | Eh |
| Dispersion correction | -0.022441330 | Eh |
Report data
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