GENERAL INFO
| Title: | picarbutrazox_Z_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401003 |
| 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 | 1.458704 |
| O1 | C15 | 1.324339 |
| O2 | N7 | 1.351536 |
| O2 | C20 | 1.414757 |
| O3 | C15 | 1.209764 |
| N4 | H40 | 1.011272 |
| N4 | C16 | 1.387094 |
| N4 | C15 | 1.365259 |
| N5 | C16 | 1.325927 |
| N5 | C17 | 1.325104 |
| N6 | C22 | 1.334970 |
| N6 | N9 | 1.321584 |
| N6 | C30 | 1.446934 |
| N7 | C18 | 1.273700 |
| N8 | C22 | 1.310710 |
| N8 | N10 | 1.330095 |
| N9 | N10 | 1.274612 |
| C11 | C12 | 1.522124 |
| C11 | C14 | 1.522063 |
| C11 | C13 | 1.521914 |
| C12 | H31 | 1.087982 |
| C12 | H33 | 1.090858 |
| C12 | H32 | 1.091463 |
| C13 | H34 | 1.088123 |
| C13 | H35 | 1.091427 |
| C13 | H36 | 1.090839 |
| C14 | H39 | 1.091317 |
| C14 | H37 | 1.089878 |
| C14 | H38 | 1.091359 |
| C16 | C21 | 1.396933 |
| C17 | C20 | 1.504783 |
| C17 | C23 | 1.384737 |
| C18 | C19 | 1.473200 |
| C18 | C22 | 1.475384 |
| C19 | C25 | 1.394309 |
| C19 | C26 | 1.398331 |
| C20 | H41 | 1.092094 |
| C20 | H42 | 1.093111 |
| C21 | C24 | 1.382045 |
| C21 | H43 | 1.076879 |
| C23 | H44 | 1.081740 |
| C23 | C24 | 1.387121 |
| C24 | H45 | 1.082276 |
| C25 | C27 | 1.388058 |
| C25 | H46 | 1.081688 |
| C26 | C28 | 1.382796 |
| C26 | H47 | 1.081798 |
| C27 | H48 | 1.082176 |
| C27 | C29 | 1.385587 |
| C28 | H49 | 1.082313 |
| C28 | C29 | 1.390398 |
| C29 | H50 | 1.082276 |
| C30 | H53 | 1.087608 |
| C30 | H52 | 1.085376 |
| C30 | H51 | 1.087335 |
Solvation input
| CPCM Dielectric | -0.04000569Eh |
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 | -1384.99983976 | Eh |
| Nuclear Repulsion | 2854.01685400 | Eh |
| Electronic Energy | -4239.01669376 | Eh |
| One Electron Energy | -7557.03256247 | Eh |
| Two Electron Energy | 3318.01586871 | Eh |
| Potential Energy | -2764.23456976 | Eh |
| Kinetic Energy | 1379.23473000 | Eh |
| Virial Ratio | 2.00417993 | |
| Dispersion correction | -0.026058136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.21407 | 30.99519 | -2.21888 |
| y | 3.98854 | -4.72430 | -0.73576 |
| z | -12.24345 | 10.29262 | -1.95083 |
| μ [Debye] | 7.73914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99983976 | Eh |
| Final Single Point Energy | -1385.02589789 | |
| CPCM Dielectric | -0.04000569 | Eh |
| Nuclear Repulsion | 2854.016854 | Eh |
| Dispersion correction | -0.026058136 | Eh |
Report data
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