GENERAL INFO
| Title: | picarbutrazox_Z_CONF433_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400887 |
| 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 | 1.324426 |
| O1 | C11 | 1.459509 |
| O2 | C20 | 1.427568 |
| O2 | N7 | 1.349875 |
| O3 | C15 | 1.209971 |
| N4 | C15 | 1.365178 |
| N4 | C16 | 1.387725 |
| N4 | H40 | 1.011438 |
| N5 | C16 | 1.325343 |
| N5 | C17 | 1.328183 |
| N6 | C22 | 1.336575 |
| N6 | C30 | 1.445748 |
| N6 | N9 | 1.320816 |
| N7 | C18 | 1.274098 |
| N8 | N10 | 1.327715 |
| N8 | C22 | 1.311512 |
| N9 | N10 | 1.275754 |
| C11 | C14 | 1.521745 |
| C11 | C12 | 1.522203 |
| C11 | C13 | 1.522808 |
| C12 | H33 | 1.089903 |
| C12 | H32 | 1.091244 |
| C12 | H31 | 1.091487 |
| C13 | H34 | 1.091575 |
| C13 | H35 | 1.087595 |
| C13 | H36 | 1.090760 |
| C14 | H38 | 1.088255 |
| C14 | H39 | 1.090694 |
| C14 | H37 | 1.091255 |
| C16 | C21 | 1.398715 |
| C17 | C23 | 1.383955 |
| C17 | C20 | 1.500887 |
| C18 | C22 | 1.471133 |
| C18 | C19 | 1.472356 |
| C19 | C25 | 1.394197 |
| C19 | C26 | 1.397513 |
| C20 | H41 | 1.092491 |
| C20 | H42 | 1.089758 |
| C21 | C24 | 1.380745 |
| C21 | H43 | 1.076752 |
| C23 | H44 | 1.081301 |
| C23 | C24 | 1.387819 |
| C24 | H45 | 1.082206 |
| C25 | C27 | 1.387294 |
| C25 | H46 | 1.082223 |
| C26 | H47 | 1.082094 |
| C26 | C28 | 1.383533 |
| C27 | C29 | 1.386512 |
| C27 | H48 | 1.082111 |
| C28 | C29 | 1.389855 |
| C28 | H49 | 1.082276 |
| C29 | H50 | 1.082302 |
| C30 | H52 | 1.086090 |
| C30 | H53 | 1.085956 |
| C30 | H51 | 1.087086 |
Solvation input
| CPCM Dielectric | -0.04281290Eh |
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 | -1385.00038935 | Eh |
| Nuclear Repulsion | 2782.35942983 | Eh |
| Electronic Energy | -4167.35981918 | Eh |
| One Electron Energy | -7414.86583737 | Eh |
| Two Electron Energy | 3247.50601820 | Eh |
| Potential Energy | -2764.23337737 | Eh |
| Kinetic Energy | 1379.23298802 | Eh |
| Virial Ratio | 2.00418160 | |
| Dispersion correction | -0.024919165 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.73449 | 28.44187 | 0.70738 |
| y | 0.12104 | -2.48223 | -2.36119 |
| z | 11.29550 | -9.97228 | 1.32322 |
| μ [Debye] | 7.11090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00038935 | Eh |
| Final Single Point Energy | -1385.02530851 | |
| CPCM Dielectric | -0.0428129 | Eh |
| Nuclear Repulsion | 2782.35942983 | Eh |
| Dispersion correction | -0.024919165 | Eh |
Report data
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