GENERAL INFO
| Title: | picarbutrazox_Z_CONF350_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400910 |
| 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 | 1.459168 |
| O1 | C15 | 1.324410 |
| O2 | C20 | 1.417028 |
| O2 | N7 | 1.348867 |
| O3 | C15 | 1.209695 |
| N4 | H40 | 1.011258 |
| N4 | C16 | 1.387054 |
| N4 | C15 | 1.365348 |
| N5 | C16 | 1.325472 |
| N5 | C17 | 1.326712 |
| N6 | N9 | 1.321720 |
| N6 | C30 | 1.445850 |
| N6 | C22 | 1.335939 |
| N7 | C18 | 1.274839 |
| N8 | N10 | 1.329421 |
| N8 | C22 | 1.311270 |
| N9 | N10 | 1.274314 |
| C11 | C14 | 1.522218 |
| C11 | C12 | 1.522480 |
| C11 | C13 | 1.521932 |
| C12 | H32 | 1.089816 |
| C12 | H33 | 1.091391 |
| C12 | H31 | 1.091365 |
| C13 | H36 | 1.091423 |
| C13 | H35 | 1.090775 |
| C13 | H34 | 1.088052 |
| C14 | H37 | 1.090813 |
| C14 | H38 | 1.091474 |
| C14 | H39 | 1.088149 |
| C16 | C21 | 1.396980 |
| C17 | C23 | 1.385968 |
| C17 | C20 | 1.500630 |
| C18 | C22 | 1.474771 |
| C18 | C19 | 1.473075 |
| C19 | C26 | 1.398862 |
| C19 | C25 | 1.394169 |
| C20 | H42 | 1.093279 |
| C20 | H41 | 1.095536 |
| C21 | C24 | 1.381259 |
| C21 | H43 | 1.076709 |
| C23 | C24 | 1.388317 |
| C23 | H44 | 1.080154 |
| C24 | H45 | 1.082377 |
| C25 | C27 | 1.387897 |
| C25 | H46 | 1.081300 |
| C26 | H47 | 1.081721 |
| C26 | C28 | 1.382778 |
| C27 | C29 | 1.385616 |
| C27 | H48 | 1.082115 |
| C28 | C29 | 1.390286 |
| C28 | H49 | 1.082328 |
| C29 | H50 | 1.082266 |
| C30 | H51 | 1.086191 |
| C30 | H52 | 1.086054 |
| C30 | H53 | 1.087586 |
Solvation input
| CPCM Dielectric | -0.03776746Eh |
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 | -1384.99988327 | Eh |
| Nuclear Repulsion | 2704.54244053 | Eh |
| Electronic Energy | -4089.54232381 | Eh |
| One Electron Energy | -7258.07859442 | Eh |
| Two Electron Energy | 3168.53627062 | Eh |
| Potential Energy | -2764.21596562 | Eh |
| Kinetic Energy | 1379.21608234 | Eh |
| Virial Ratio | 2.00419354 | |
| Dispersion correction | -0.024665907 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.54855 | 38.02333 | -1.52523 |
| y | 10.87289 | -8.01643 | 2.85647 |
| z | 6.05740 | -4.78407 | 1.27333 |
| μ [Debye] | 8.84425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99988327 | Eh |
| Final Single Point Energy | -1385.02454918 | |
| CPCM Dielectric | -0.03776746 | Eh |
| Nuclear Repulsion | 2704.54244053 | Eh |
| Dispersion correction | -0.024665907 | Eh |
Report data
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