GENERAL INFO
| Title: | picarbutrazox_Z_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401000 |
| 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 | 1.323909 |
| O1 | C11 | 1.459717 |
| O2 | C20 | 1.424977 |
| O2 | N7 | 1.348215 |
| O3 | C15 | 1.209850 |
| N4 | H40 | 1.011307 |
| N4 | C15 | 1.365130 |
| N4 | C16 | 1.387735 |
| N5 | C17 | 1.326877 |
| N5 | C16 | 1.328240 |
| N6 | C22 | 1.336250 |
| N6 | N9 | 1.321265 |
| N6 | C30 | 1.445860 |
| N7 | C18 | 1.274652 |
| N8 | N10 | 1.329033 |
| N8 | C22 | 1.311235 |
| N9 | N10 | 1.275000 |
| C11 | C14 | 1.521724 |
| C11 | C13 | 1.521526 |
| C11 | C12 | 1.522274 |
| C12 | H31 | 1.091183 |
| C12 | H32 | 1.091501 |
| C12 | H33 | 1.087962 |
| C13 | H36 | 1.091300 |
| C13 | H35 | 1.091326 |
| C13 | H34 | 1.089929 |
| C14 | H39 | 1.091358 |
| C14 | H37 | 1.090880 |
| C14 | H38 | 1.088329 |
| C16 | C21 | 1.395589 |
| C17 | C23 | 1.388371 |
| C17 | C20 | 1.505996 |
| C18 | C22 | 1.473641 |
| C18 | C19 | 1.474878 |
| C19 | C25 | 1.398729 |
| C19 | C26 | 1.393397 |
| C20 | H42 | 1.092710 |
| C20 | H41 | 1.088973 |
| C21 | C24 | 1.382440 |
| C21 | H43 | 1.076690 |
| C23 | H44 | 1.080511 |
| C23 | C24 | 1.385436 |
| C24 | H45 | 1.082224 |
| C25 | H46 | 1.080978 |
| C25 | C27 | 1.381903 |
| C26 | H47 | 1.080742 |
| C26 | C28 | 1.388364 |
| C27 | C29 | 1.389786 |
| C27 | H48 | 1.081890 |
| C28 | C29 | 1.384599 |
| C28 | H49 | 1.081667 |
| C29 | H50 | 1.082092 |
| C30 | H51 | 1.086127 |
| C30 | H53 | 1.085114 |
| C30 | H52 | 1.084825 |
Solvation input
| CPCM Dielectric | -0.03813276Eh |
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 | -1384.99854987 | Eh |
| Nuclear Repulsion | 2761.01122919 | Eh |
| Electronic Energy | -4146.00977907 | Eh |
| One Electron Energy | -7370.70541409 | Eh |
| Two Electron Energy | 3224.69563502 | Eh |
| Potential Energy | -2764.23902606 | Eh |
| Kinetic Energy | 1379.24047618 | Eh |
| Virial Ratio | 2.00417481 | |
| Dispersion correction | -0.025880650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.49278 | 36.34568 | -2.14710 |
| y | 3.85176 | -2.14248 | 1.70928 |
| z | 11.90210 | -10.21290 | 1.68920 |
| μ [Debye] | 8.19116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99854987 | Eh |
| Final Single Point Energy | -1385.02443052 | |
| CPCM Dielectric | -0.03813276 | Eh |
| Nuclear Repulsion | 2761.01122919 | Eh |
| Dispersion correction | -0.025880650 | Eh |
Report data
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