GENERAL INFO
| Title: | propoxycarbazone-Na_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429603 |
| 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 | 1.445120 |
| S1 | O4 | 1.449511 |
| S1 | N11 | 1.671347 |
| S1 | C13 | 1.773915 |
| O2 | C14 | 1.304017 |
| O2 | C18 | 1.444415 |
| O5 | C16 | 1.215281 |
| O6 | C17 | 1.203231 |
| O7 | C27 | 1.431587 |
| O7 | C25 | 1.315881 |
| O8 | C25 | 1.203833 |
| N9 | C21 | 1.445605 |
| N9 | C16 | 1.364104 |
| N9 | C14 | 1.366560 |
| N10 | C16 | 1.383271 |
| N10 | C17 | 1.388133 |
| N10 | N12 | 1.375290 |
| N11 | H28 | 1.021805 |
| N11 | C17 | 1.367225 |
| N12 | C14 | 1.283631 |
| C13 | C15 | 1.396715 |
| C13 | C19 | 1.385402 |
| C15 | C22 | 1.388001 |
| C15 | C25 | 1.493922 |
| C18 | C20 | 1.513743 |
| C18 | H29 | 1.088929 |
| C18 | H30 | 1.091688 |
| C19 | H31 | 1.080065 |
| C19 | C23 | 1.386636 |
| C20 | H32 | 1.091965 |
| C20 | C26 | 1.520756 |
| C20 | H33 | 1.093341 |
| C21 | H34 | 1.087973 |
| C21 | H36 | 1.086004 |
| C21 | H35 | 1.087446 |
| C22 | H37 | 1.081696 |
| C22 | C24 | 1.387903 |
| C23 | H38 | 1.081125 |
| C23 | C24 | 1.384010 |
| C24 | H39 | 1.081464 |
| C26 | H40 | 1.090315 |
| C26 | H41 | 1.091776 |
| C26 | H42 | 1.090775 |
| C27 | H45 | 1.089591 |
| C27 | H44 | 1.085875 |
| C27 | H43 | 1.089832 |
Solvation input
| CPCM Dielectric | -0.04641337Eh |
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 | -1726.40021812 | Eh |
| Nuclear Repulsion | 2874.34000135 | Eh |
| Electronic Energy | -4600.74021947 | Eh |
| One Electron Energy | -8082.31303084 | Eh |
| Two Electron Energy | 3481.57281137 | Eh |
| Potential Energy | -3446.59408169 | Eh |
| Kinetic Energy | 1720.19386357 | Eh |
| Virial Ratio | 2.00360794 | |
| Dispersion correction | -0.023429572 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.06242 | -23.02848 | 3.03394 |
| y | -12.08389 | 10.32776 | -1.75613 |
| z | 13.48627 | -10.84227 | 2.64399 |
| μ [Debye] | 11.16064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40021812 | Eh |
| Final Single Point Energy | -1726.42364769 | |
| CPCM Dielectric | -0.04641337 | Eh |
| Nuclear Repulsion | 2874.34000135 | Eh |
| Dispersion correction | -0.023429572 | Eh |
Report data
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