GENERAL INFO
| Title: | propoxycarbazone-Na_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429616 |
| 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 | 1.673609 |
| S1 | O4 | 1.449069 |
| S1 | O3 | 1.444427 |
| S1 | C13 | 1.774525 |
| O2 | C14 | 1.303444 |
| O2 | C18 | 1.444116 |
| O5 | C16 | 1.217061 |
| O6 | C17 | 1.203077 |
| O7 | C25 | 1.317676 |
| O7 | C27 | 1.430503 |
| O8 | C25 | 1.202453 |
| N9 | C16 | 1.362818 |
| N9 | C14 | 1.367055 |
| N9 | C21 | 1.445725 |
| N10 | C16 | 1.381680 |
| N10 | C17 | 1.388932 |
| N10 | N12 | 1.374455 |
| N11 | H28 | 1.021449 |
| N11 | C17 | 1.365746 |
| N12 | C14 | 1.283625 |
| C13 | C15 | 1.396556 |
| C13 | C19 | 1.386663 |
| C15 | C25 | 1.493932 |
| C15 | C22 | 1.388090 |
| C18 | C20 | 1.513979 |
| C18 | H29 | 1.088923 |
| C18 | H30 | 1.091812 |
| C19 | H31 | 1.079985 |
| C19 | C23 | 1.386060 |
| C20 | H32 | 1.091954 |
| C20 | C26 | 1.520818 |
| C20 | H33 | 1.093318 |
| C21 | H36 | 1.087950 |
| C21 | H35 | 1.085976 |
| C21 | H34 | 1.087382 |
| C22 | H37 | 1.081890 |
| C22 | C24 | 1.387154 |
| C23 | H38 | 1.081189 |
| C23 | C24 | 1.384513 |
| C24 | H39 | 1.081497 |
| C26 | H42 | 1.090274 |
| C26 | H40 | 1.091814 |
| C26 | H41 | 1.090861 |
| C27 | H45 | 1.085663 |
| C27 | H43 | 1.089639 |
| C27 | H44 | 1.089881 |
Solvation input
| CPCM Dielectric | -0.04620528Eh |
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 | -1726.40083088 | Eh |
| Nuclear Repulsion | 2883.65617787 | Eh |
| Electronic Energy | -4610.05700875 | Eh |
| One Electron Energy | -8099.51866307 | Eh |
| Two Electron Energy | 3489.46165432 | Eh |
| Potential Energy | -3446.59716668 | Eh |
| Kinetic Energy | 1720.19633581 | Eh |
| Virial Ratio | 2.00360685 | |
| Dispersion correction | -0.024392481 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.84184 | -26.07115 | 4.77070 |
| y | -10.92334 | 9.40964 | -1.51370 |
| z | 8.79322 | -7.48356 | 1.30966 |
| μ [Debye] | 13.15022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40083088 | Eh |
| Final Single Point Energy | -1726.42522336 | |
| CPCM Dielectric | -0.04620528 | Eh |
| Nuclear Repulsion | 2883.65617787 | Eh |
| Dispersion correction | -0.024392481 | Eh |
Report data
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