GENERAL INFO
| Title: | propoxycarbazone-Na_CONF304_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429610 |
| 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 | 1.450309 |
| S1 | N11 | 1.668718 |
| S1 | O3 | 1.445946 |
| S1 | C13 | 1.774432 |
| O2 | C18 | 1.442896 |
| O2 | C14 | 1.301140 |
| O5 | C16 | 1.205312 |
| O6 | C17 | 1.204176 |
| O7 | C25 | 1.316917 |
| O7 | C27 | 1.429170 |
| O8 | C25 | 1.202725 |
| N9 | C14 | 1.361462 |
| N9 | C16 | 1.376376 |
| N9 | C21 | 1.444986 |
| N10 | N12 | 1.380260 |
| N10 | C16 | 1.388025 |
| N10 | C17 | 1.382660 |
| N11 | H28 | 1.015528 |
| N11 | C17 | 1.367956 |
| N12 | C14 | 1.285815 |
| C13 | C15 | 1.397663 |
| C13 | C19 | 1.386300 |
| C15 | C25 | 1.493758 |
| C15 | C22 | 1.387650 |
| C18 | H29 | 1.093006 |
| C18 | H30 | 1.092152 |
| C18 | C20 | 1.509035 |
| C19 | H31 | 1.080152 |
| C19 | C23 | 1.386689 |
| C20 | H32 | 1.093225 |
| C20 | C26 | 1.521470 |
| C20 | H33 | 1.092891 |
| C21 | H34 | 1.086258 |
| C21 | H35 | 1.088268 |
| C21 | H36 | 1.088027 |
| C22 | H37 | 1.082007 |
| C22 | C24 | 1.387617 |
| C23 | H38 | 1.081206 |
| C23 | C24 | 1.384021 |
| C24 | H39 | 1.081639 |
| C26 | H42 | 1.090802 |
| C26 | H40 | 1.090452 |
| C26 | H41 | 1.092047 |
| C27 | H44 | 1.089647 |
| C27 | H45 | 1.089605 |
| C27 | H43 | 1.086756 |
Solvation input
| CPCM Dielectric | -0.05246000Eh |
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 | -1726.39914923 | Eh |
| Nuclear Repulsion | 2865.44033254 | Eh |
| Electronic Energy | -4591.83948176 | Eh |
| One Electron Energy | -8062.49323542 | Eh |
| Two Electron Energy | 3470.65375365 | Eh |
| Potential Energy | -3446.57860051 | Eh |
| Kinetic Energy | 1720.17945128 | Eh |
| Virial Ratio | 2.00361573 | |
| Dispersion correction | -0.023941616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.90731 | -28.75441 | 4.15290 |
| y | 4.45692 | -4.70470 | -0.24779 |
| z | 13.10134 | -11.35927 | 1.74208 |
| μ [Debye] | 11.46427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.39914923 | Eh |
| Final Single Point Energy | -1726.42309084 | |
| CPCM Dielectric | -0.05246 | Eh |
| Nuclear Repulsion | 2865.44033254 | Eh |
| Dispersion correction | -0.023941616 | Eh |
Report data
This HTML file
