GENERAL INFO
| Title: | propoxycarbazone-Na_CONF219_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429622 |
| 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 | 1.670951 |
| S1 | O3 | 1.449156 |
| S1 | O4 | 1.444457 |
| S1 | C13 | 1.773369 |
| O2 | C14 | 1.301312 |
| O2 | C18 | 1.443117 |
| O5 | C16 | 1.205403 |
| O6 | C17 | 1.204124 |
| O7 | C25 | 1.315809 |
| O7 | C27 | 1.431201 |
| O8 | C25 | 1.203944 |
| N9 | C21 | 1.444567 |
| N9 | C14 | 1.361570 |
| N9 | C16 | 1.375833 |
| N10 | C17 | 1.381476 |
| N10 | C16 | 1.387970 |
| N10 | N12 | 1.378673 |
| N11 | C17 | 1.371763 |
| N11 | H28 | 1.017191 |
| N12 | C14 | 1.284732 |
| C13 | C19 | 1.385417 |
| C13 | C15 | 1.396522 |
| C15 | C25 | 1.494246 |
| C15 | C22 | 1.387923 |
| C18 | H30 | 1.092221 |
| C18 | C20 | 1.508785 |
| C18 | H29 | 1.093122 |
| C19 | C23 | 1.386624 |
| C19 | H31 | 1.080062 |
| C20 | H33 | 1.092714 |
| C20 | H32 | 1.092967 |
| C20 | C26 | 1.521055 |
| C21 | H34 | 1.087721 |
| C21 | H36 | 1.086068 |
| C21 | H35 | 1.087975 |
| C22 | H37 | 1.081787 |
| C22 | C24 | 1.388070 |
| C23 | C24 | 1.384039 |
| C23 | H38 | 1.081156 |
| C24 | H39 | 1.081498 |
| C26 | H40 | 1.090274 |
| C26 | H41 | 1.091778 |
| C26 | H42 | 1.090372 |
| C27 | H44 | 1.089695 |
| C27 | H45 | 1.089633 |
| C27 | H43 | 1.085905 |
Solvation input
| CPCM Dielectric | -0.04951746Eh |
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 | -1726.40043691 | Eh |
| Nuclear Repulsion | 2849.78198233 | Eh |
| Electronic Energy | -4576.18241924 | Eh |
| One Electron Energy | -8032.64515565 | Eh |
| Two Electron Energy | 3456.46273641 | Eh |
| Potential Energy | -3446.59672217 | Eh |
| Kinetic Energy | 1720.19628526 | Eh |
| Virial Ratio | 2.00360665 | |
| Dispersion correction | -0.022754107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.88989 | -27.20833 | 2.68156 |
| y | -9.25904 | 7.99828 | -1.26077 |
| z | 10.92257 | -7.48282 | 3.43975 |
| μ [Debye] | 11.53992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40043691 | Eh |
| Final Single Point Energy | -1726.42319102 | |
| CPCM Dielectric | -0.04951746 | Eh |
| Nuclear Repulsion | 2849.78198233 | Eh |
| Dispersion correction | -0.022754107 | Eh |
Report data
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