GENERAL INFO
| Title: | propoxycarbazone-Na_CONF168_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429636 |
| 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 | 1.448784 |
| S1 | N11 | 1.670782 |
| S1 | O3 | 1.444962 |
| S1 | C13 | 1.774455 |
| O2 | C14 | 1.302450 |
| O2 | C18 | 1.442422 |
| O5 | C16 | 1.215450 |
| O6 | C17 | 1.203174 |
| O7 | C25 | 1.316592 |
| O7 | C27 | 1.430880 |
| O8 | C25 | 1.203699 |
| N9 | C21 | 1.445493 |
| N9 | C16 | 1.363988 |
| N9 | C14 | 1.366217 |
| N10 | C16 | 1.383228 |
| N10 | C17 | 1.388351 |
| N10 | N12 | 1.375438 |
| N11 | H28 | 1.021525 |
| N11 | C17 | 1.366963 |
| N12 | C14 | 1.283676 |
| C13 | C19 | 1.385379 |
| C13 | C15 | 1.397462 |
| C15 | C25 | 1.493684 |
| C15 | C22 | 1.388204 |
| C18 | C20 | 1.508915 |
| C18 | H29 | 1.092185 |
| C18 | H30 | 1.092961 |
| C19 | C23 | 1.386838 |
| C19 | H31 | 1.079979 |
| C20 | C26 | 1.521072 |
| C20 | H33 | 1.093032 |
| C20 | H32 | 1.092713 |
| C21 | H34 | 1.087955 |
| C21 | H36 | 1.086022 |
| C21 | H35 | 1.087454 |
| C22 | H37 | 1.081562 |
| C22 | C24 | 1.387961 |
| C23 | C24 | 1.383567 |
| C23 | H38 | 1.081113 |
| C24 | H39 | 1.081454 |
| C26 | H40 | 1.090451 |
| C26 | H42 | 1.090278 |
| C26 | H41 | 1.091825 |
| C27 | H45 | 1.089761 |
| C27 | H44 | 1.085989 |
| C27 | H43 | 1.089821 |
Solvation input
| CPCM Dielectric | -0.04754440Eh |
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 | -1726.40265928 | Eh |
| Nuclear Repulsion | 2831.20036102 | Eh |
| Electronic Energy | -4557.60302030 | Eh |
| One Electron Energy | -7996.00887637 | Eh |
| Two Electron Energy | 3438.40585607 | Eh |
| Potential Energy | -3446.59625925 | Eh |
| Kinetic Energy | 1720.19359997 | Eh |
| Virial Ratio | 2.00360951 | |
| Dispersion correction | -0.022447243 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.55269 | -27.62067 | 2.93201 |
| y | -10.80379 | 9.13832 | -1.66547 |
| z | 11.07132 | -8.41944 | 2.65188 |
| μ [Debye] | 10.90397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40265928 | Eh |
| Final Single Point Energy | -1726.42510653 | |
| CPCM Dielectric | -0.0475444 | Eh |
| Nuclear Repulsion | 2831.20036102 | Eh |
| Dispersion correction | -0.022447243 | Eh |
Report data
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