GENERAL INFO
| Title: | picarbutrazox_E_CONF241_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401372 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.323942 |
| O1 | C11 | 1.459109 |
| O2 | C20 | 1.421166 |
| O2 | N7 | 1.347686 |
| O3 | C15 | 1.209804 |
| N4 | C16 | 1.387435 |
| N4 | H40 | 1.011219 |
| N4 | C15 | 1.365268 |
| N5 | C16 | 1.329077 |
| N5 | C17 | 1.325130 |
| N6 | C22 | 1.341409 |
| N6 | C30 | 1.448000 |
| N6 | N9 | 1.322652 |
| N7 | C18 | 1.274526 |
| N8 | C22 | 1.313965 |
| N8 | N10 | 1.324768 |
| N9 | N10 | 1.275303 |
| C11 | C13 | 1.522042 |
| C11 | C12 | 1.522186 |
| C11 | C14 | 1.522064 |
| C12 | H32 | 1.088319 |
| C12 | H31 | 1.091360 |
| C12 | H33 | 1.091704 |
| C13 | H34 | 1.088481 |
| C13 | H36 | 1.091278 |
| C13 | H35 | 1.091781 |
| C14 | H38 | 1.091189 |
| C14 | H39 | 1.089683 |
| C14 | H37 | 1.091258 |
| C16 | C21 | 1.395208 |
| C17 | C20 | 1.504328 |
| C17 | C23 | 1.387653 |
| C18 | C19 | 1.479928 |
| C18 | C22 | 1.458808 |
| C19 | C26 | 1.391172 |
| C19 | C25 | 1.392624 |
| C20 | H42 | 1.091647 |
| C20 | H41 | 1.092542 |
| C21 | H43 | 1.076649 |
| C21 | C24 | 1.383617 |
| C23 | H44 | 1.081789 |
| C23 | C24 | 1.384683 |
| C24 | H45 | 1.082208 |
| C25 | H46 | 1.082135 |
| C25 | C27 | 1.385927 |
| C26 | H47 | 1.082191 |
| C26 | C28 | 1.387022 |
| C27 | H48 | 1.082126 |
| C27 | C29 | 1.387852 |
| C28 | H49 | 1.081871 |
| C28 | C29 | 1.387806 |
| C29 | H50 | 1.082256 |
| C30 | H51 | 1.086252 |
| C30 | H53 | 1.086665 |
| C30 | H52 | 1.086163 |
Solvation input
| CPCM Dielectric | -0.04041330Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00077297 | Eh |
| Nuclear Repulsion | 2776.25379177 | Eh |
| Electronic Energy | -4161.25456474 | Eh |
| One Electron Energy | -7401.94103320 | Eh |
| Two Electron Energy | 3240.68646846 | Eh |
| Potential Energy | -2764.24161835 | Eh |
| Kinetic Energy | 1379.24084538 | Eh |
| Virial Ratio | 2.00417616 | |
| Dispersion correction | -0.025126498 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.89529 | 28.37390 | -0.52139 |
| y | 14.05833 | -13.13796 | 0.92037 |
| z | -18.89190 | 15.85274 | -3.03915 |
| μ [Debye] | 8.17945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00077297 | Eh |
| Final Single Point Energy | -1385.02589947 | |
| CPCM Dielectric | -0.0404133 | Eh |
| Nuclear Repulsion | 2776.25379177 | Eh |
| Dispersion correction | -0.025126498 | Eh |
Report data
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