GENERAL INFO
| Title: | propoxycarbazone-Na_CONF222_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429557 |
| 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 | O3 | 1.450105 |
| S1 | O4 | 1.445902 |
| S1 | N11 | 1.672084 |
| S1 | C13 | 1.771656 |
| O2 | C14 | 1.300484 |
| O2 | C18 | 1.444690 |
| O5 | C16 | 1.208389 |
| O6 | C17 | 1.206346 |
| O7 | C25 | 1.315541 |
| O7 | C27 | 1.433943 |
| O8 | C25 | 1.205560 |
| N9 | C21 | 1.446422 |
| N9 | C14 | 1.362978 |
| N9 | C16 | 1.372099 |
| N10 | C17 | 1.379090 |
| N10 | C16 | 1.387780 |
| N10 | N12 | 1.379651 |
| N11 | C17 | 1.370628 |
| N11 | H28 | 1.016613 |
| N12 | C14 | 1.285962 |
| C13 | C15 | 1.396653 |
| C13 | C19 | 1.385421 |
| C15 | C22 | 1.387681 |
| C15 | C25 | 1.493186 |
| C18 | H30 | 1.091556 |
| C18 | C20 | 1.508215 |
| C18 | H29 | 1.092443 |
| C19 | C23 | 1.386711 |
| C19 | H31 | 1.079567 |
| C20 | H33 | 1.092220 |
| C20 | H32 | 1.092513 |
| C20 | C26 | 1.520845 |
| C21 | H34 | 1.086830 |
| C21 | H36 | 1.085381 |
| C21 | H35 | 1.087120 |
| C22 | H37 | 1.081257 |
| C22 | C24 | 1.388118 |
| C23 | C24 | 1.383697 |
| C23 | H38 | 1.080641 |
| C24 | H39 | 1.081005 |
| C26 | H40 | 1.089788 |
| C26 | H41 | 1.091400 |
| C26 | H42 | 1.090007 |
| C27 | H45 | 1.089559 |
| C27 | H43 | 1.089596 |
| C27 | H44 | 1.085264 |
Solvation input
| CPCM Dielectric | -0.06142370Eh |
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 | -1726.39687121 | Eh |
| Nuclear Repulsion | 2852.91844176 | Eh |
| Electronic Energy | -4579.31531297 | Eh |
| One Electron Energy | -8039.13406597 | Eh |
| Two Electron Energy | 3459.81875300 | Eh |
| Potential Energy | -3446.58442432 | Eh |
| Kinetic Energy | 1720.18755311 | Eh |
| Virial Ratio | 2.00360968 | |
| Dispersion correction | -0.022812136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.23612 | -27.43827 | 2.79786 |
| y | -8.13894 | 6.99081 | -1.14814 |
| z | 11.19976 | -7.51869 | 3.68107 |
| μ [Debye] | 12.10934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39687121 | Eh |
| Final Single Point Energy | -1726.41968334 | |
| CPCM Dielectric | -0.0614237 | Eh |
| Nuclear Repulsion | 2852.91844176 | Eh |
| Dispersion correction | -0.022812136 | Eh |
Report data
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