GENERAL INFO
| Title: | picarbutrazox_Z_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400873 |
| 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 | C11 | 1.459573 |
| O1 | C15 | 1.324209 |
| O2 | N7 | 1.349577 |
| O2 | C20 | 1.426721 |
| O3 | C15 | 1.209906 |
| N4 | H40 | 1.011372 |
| N4 | C16 | 1.387298 |
| N4 | C15 | 1.365475 |
| N5 | C16 | 1.325407 |
| N5 | C17 | 1.328654 |
| N6 | C30 | 1.446208 |
| N6 | C22 | 1.336340 |
| N6 | N9 | 1.321460 |
| N7 | C18 | 1.274217 |
| N8 | C22 | 1.311570 |
| N8 | N10 | 1.328968 |
| N9 | N10 | 1.274599 |
| C11 | C13 | 1.521612 |
| C11 | C12 | 1.521989 |
| C11 | C14 | 1.522564 |
| C12 | H33 | 1.091311 |
| C12 | H32 | 1.089851 |
| C12 | H31 | 1.091365 |
| C13 | H34 | 1.088338 |
| C13 | H35 | 1.090836 |
| C13 | H36 | 1.091515 |
| C14 | H37 | 1.090827 |
| C14 | H38 | 1.091522 |
| C14 | H39 | 1.088041 |
| C16 | C21 | 1.398480 |
| C17 | C20 | 1.501354 |
| C17 | C23 | 1.384395 |
| C18 | C19 | 1.474960 |
| C18 | C22 | 1.474036 |
| C19 | C25 | 1.394141 |
| C19 | C26 | 1.398292 |
| C20 | H41 | 1.089591 |
| C20 | H42 | 1.092093 |
| C21 | C24 | 1.380911 |
| C21 | H43 | 1.076970 |
| C23 | H44 | 1.081355 |
| C23 | C24 | 1.388271 |
| C24 | H45 | 1.082274 |
| C25 | H46 | 1.081451 |
| C25 | C27 | 1.387809 |
| C26 | C28 | 1.383080 |
| C26 | H47 | 1.081952 |
| C27 | C29 | 1.385760 |
| C27 | H48 | 1.082166 |
| C28 | H49 | 1.082350 |
| C28 | C29 | 1.389836 |
| C29 | H50 | 1.082298 |
| C30 | H53 | 1.086163 |
| C30 | H52 | 1.085993 |
| C30 | H51 | 1.087037 |
Solvation input
| CPCM Dielectric | -0.03791103Eh |
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 | -1384.99994384 | Eh |
| Nuclear Repulsion | 2817.33609478 | Eh |
| Electronic Energy | -4202.33603862 | Eh |
| One Electron Energy | -7483.61693445 | Eh |
| Two Electron Energy | 3281.28089582 | Eh |
| Potential Energy | -2764.22733731 | Eh |
| Kinetic Energy | 1379.22739347 | Eh |
| Virial Ratio | 2.00418535 | |
| Dispersion correction | -0.026155818 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.99476 | 32.97775 | -2.01701 |
| y | -4.29988 | 2.56868 | -1.73120 |
| z | -11.50039 | 9.72496 | -1.77543 |
| μ [Debye] | 8.12483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99994384 | Eh |
| Final Single Point Energy | -1385.02609966 | |
| CPCM Dielectric | -0.03791103 | Eh |
| Nuclear Repulsion | 2817.33609478 | Eh |
| Dispersion correction | -0.026155818 | Eh |
Report data
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