GENERAL INFO
| Title: | propoxycarbazone-Na_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429629 |
| 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 | 1.449638 |
| S1 | N11 | 1.670728 |
| S1 | O3 | 1.444925 |
| S1 | C13 | 1.772479 |
| O2 | C14 | 1.302343 |
| O2 | C18 | 1.442364 |
| O5 | C16 | 1.215613 |
| O6 | C17 | 1.203015 |
| O7 | C25 | 1.315834 |
| O7 | C27 | 1.431430 |
| O8 | C25 | 1.203620 |
| N9 | C21 | 1.445575 |
| N9 | C16 | 1.363724 |
| N9 | C14 | 1.366290 |
| N10 | C16 | 1.383224 |
| N10 | C17 | 1.388137 |
| N10 | N12 | 1.375483 |
| N11 | H28 | 1.021926 |
| N11 | C17 | 1.366759 |
| N12 | C14 | 1.283739 |
| C13 | C19 | 1.385412 |
| C13 | C15 | 1.396033 |
| C15 | C25 | 1.494699 |
| C15 | C22 | 1.387808 |
| C18 | C20 | 1.508929 |
| C18 | H29 | 1.092132 |
| C18 | H30 | 1.093091 |
| C19 | C23 | 1.386508 |
| C19 | H31 | 1.080192 |
| C20 | H33 | 1.093048 |
| C20 | H32 | 1.092694 |
| C20 | C26 | 1.521102 |
| C21 | H34 | 1.087923 |
| C21 | H36 | 1.086032 |
| C21 | H35 | 1.087536 |
| C22 | H37 | 1.081836 |
| C22 | C24 | 1.388040 |
| C23 | C24 | 1.384293 |
| C23 | H38 | 1.081169 |
| C24 | H39 | 1.081474 |
| C26 | H41 | 1.090443 |
| C26 | H40 | 1.090327 |
| C26 | H42 | 1.091806 |
| C27 | H44 | 1.089272 |
| C27 | H43 | 1.085773 |
| C27 | H45 | 1.089381 |
Solvation input
| CPCM Dielectric | -0.04716986Eh |
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 | -1726.40245394 | Eh |
| Nuclear Repulsion | 2835.98127103 | Eh |
| Electronic Energy | -4562.38372497 | Eh |
| One Electron Energy | -8005.55104438 | Eh |
| Two Electron Energy | 3443.16731941 | Eh |
| Potential Energy | -3446.59788440 | Eh |
| Kinetic Energy | 1720.19543046 | Eh |
| Virial Ratio | 2.00360832 | |
| Dispersion correction | -0.022642568 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.88485 | -27.93282 | 2.95202 |
| y | -10.55274 | 8.92501 | -1.62772 |
| z | 10.44125 | -7.90434 | 2.53691 |
| μ [Debye] | 10.72380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.40245394 | Eh |
| Final Single Point Energy | -1726.4250965 | |
| CPCM Dielectric | -0.04716986 | Eh |
| Nuclear Repulsion | 2835.98127103 | Eh |
| Dispersion correction | -0.022642568 | Eh |
Report data
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