GENERAL INFO
| Title: | picarbutrazox_Z_CONF242_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400947 |
| 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 | 1.324610 |
| O1 | C11 | 1.459308 |
| O2 | N7 | 1.353555 |
| O2 | C20 | 1.414759 |
| O3 | C15 | 1.209863 |
| N4 | C15 | 1.365307 |
| N4 | H40 | 1.011310 |
| N4 | C16 | 1.387472 |
| N5 | C16 | 1.325918 |
| N5 | C17 | 1.326823 |
| N6 | C22 | 1.335516 |
| N6 | C30 | 1.445697 |
| N6 | N9 | 1.321835 |
| N7 | C18 | 1.273996 |
| N8 | C22 | 1.311327 |
| N8 | N10 | 1.329142 |
| N9 | N10 | 1.274507 |
| C11 | C12 | 1.522249 |
| C11 | C14 | 1.522281 |
| C11 | C13 | 1.521722 |
| C12 | H32 | 1.089804 |
| C12 | H31 | 1.091427 |
| C12 | H33 | 1.091326 |
| C13 | H35 | 1.088248 |
| C13 | H34 | 1.091449 |
| C13 | H36 | 1.090784 |
| C14 | H38 | 1.091488 |
| C14 | H37 | 1.090858 |
| C14 | H39 | 1.087787 |
| C16 | C21 | 1.396656 |
| C17 | C23 | 1.385392 |
| C17 | C20 | 1.505375 |
| C18 | C22 | 1.474878 |
| C18 | C19 | 1.474118 |
| C19 | C26 | 1.398481 |
| C19 | C25 | 1.394339 |
| C20 | H42 | 1.092044 |
| C20 | H41 | 1.093525 |
| C21 | C24 | 1.381254 |
| C21 | H43 | 1.076759 |
| C23 | C24 | 1.387489 |
| C23 | H44 | 1.079980 |
| C24 | H45 | 1.082387 |
| C25 | C27 | 1.387915 |
| C25 | H46 | 1.081533 |
| C26 | H47 | 1.081881 |
| C26 | C28 | 1.383177 |
| C27 | H48 | 1.082184 |
| C27 | C29 | 1.385969 |
| C28 | C29 | 1.389967 |
| C28 | H49 | 1.082331 |
| C29 | H50 | 1.082336 |
| C30 | H53 | 1.086362 |
| C30 | H51 | 1.087545 |
| C30 | H52 | 1.086652 |
Solvation input
| CPCM Dielectric | -0.04043033Eh |
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 | -1385.00009148 | Eh |
| Nuclear Repulsion | 2735.80888524 | Eh |
| Electronic Energy | -4120.80897671 | Eh |
| One Electron Energy | -7320.50043995 | Eh |
| Two Electron Energy | 3199.69146324 | Eh |
| Potential Energy | -2764.21389011 | Eh |
| Kinetic Energy | 1379.21379864 | Eh |
| Virial Ratio | 2.00419536 | |
| Dispersion correction | -0.025217730 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.82420 | 38.28928 | -2.53492 |
| y | 8.30394 | -6.65139 | 1.65255 |
| z | 13.47144 | -13.15330 | 0.31815 |
| μ [Debye] | 7.73391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00009148 | Eh |
| Final Single Point Energy | -1385.02530921 | |
| CPCM Dielectric | -0.04043033 | Eh |
| Nuclear Repulsion | 2735.80888524 | Eh |
| Dispersion correction | -0.025217730 | Eh |
Report data
This HTML file
