GENERAL INFO
| Title: | picarbutrazox_Z_CONF339_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400914 |
| 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 | 1.458900 |
| O1 | C15 | 1.324143 |
| O2 | N7 | 1.347722 |
| O2 | C20 | 1.417139 |
| O3 | C15 | 1.209974 |
| N4 | H40 | 1.011306 |
| N4 | C15 | 1.365263 |
| N4 | C16 | 1.386685 |
| N5 | C17 | 1.326453 |
| N5 | C16 | 1.325741 |
| N6 | C30 | 1.445714 |
| N6 | C22 | 1.336152 |
| N6 | N9 | 1.321148 |
| N7 | C18 | 1.275363 |
| N8 | C22 | 1.311168 |
| N8 | N10 | 1.329599 |
| N9 | N10 | 1.274740 |
| C11 | C14 | 1.522126 |
| C11 | C13 | 1.522424 |
| C11 | C12 | 1.521835 |
| C12 | H33 | 1.091565 |
| C12 | H32 | 1.091118 |
| C12 | H31 | 1.088240 |
| C13 | H36 | 1.091433 |
| C13 | H34 | 1.089911 |
| C13 | H35 | 1.091341 |
| C14 | H39 | 1.088259 |
| C14 | H38 | 1.091098 |
| C14 | H37 | 1.091678 |
| C16 | C21 | 1.396774 |
| C17 | C23 | 1.386132 |
| C17 | C20 | 1.500845 |
| C18 | C22 | 1.474663 |
| C18 | C19 | 1.473149 |
| C19 | C26 | 1.394191 |
| C19 | C25 | 1.398700 |
| C20 | H41 | 1.093080 |
| C20 | H42 | 1.095634 |
| C21 | C24 | 1.381243 |
| C21 | H43 | 1.076885 |
| C23 | C24 | 1.388116 |
| C23 | H44 | 1.080418 |
| C24 | H45 | 1.082353 |
| C25 | H46 | 1.081586 |
| C25 | C27 | 1.382525 |
| C26 | C28 | 1.388115 |
| C26 | H47 | 1.081205 |
| C27 | C29 | 1.390313 |
| C27 | H48 | 1.082219 |
| C28 | C29 | 1.385238 |
| C28 | H49 | 1.082047 |
| C29 | H50 | 1.082265 |
| C30 | H51 | 1.085232 |
| C30 | H53 | 1.085533 |
| C30 | H52 | 1.086631 |
Solvation input
| CPCM Dielectric | -0.03772992Eh |
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 | -1384.99978976 | Eh |
| Nuclear Repulsion | 2708.42526819 | Eh |
| Electronic Energy | -4093.42505795 | Eh |
| One Electron Energy | -7265.85174615 | Eh |
| Two Electron Energy | 3172.42668820 | Eh |
| Potential Energy | -2764.22350476 | Eh |
| Kinetic Energy | 1379.22371500 | Eh |
| Virial Ratio | 2.00418792 | |
| Dispersion correction | -0.024701772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.21882 | 37.58522 | -1.63361 |
| y | 10.18617 | -7.14481 | 3.04137 |
| z | 8.14299 | -7.38363 | 0.75936 |
| μ [Debye] | 8.98489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99978976 | Eh |
| Final Single Point Energy | -1385.02449153 | |
| CPCM Dielectric | -0.03772992 | Eh |
| Nuclear Repulsion | 2708.42526819 | Eh |
| Dispersion correction | -0.024701772 | Eh |
Report data
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