GENERAL INFO
| Title: | picarbutrazox_E_CONF275_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401356 |
| 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 | 1.323889 |
| O1 | C11 | 1.457996 |
| O2 | C20 | 1.409282 |
| O2 | N7 | 1.347040 |
| O3 | C15 | 1.209829 |
| N4 | C16 | 1.386934 |
| N4 | H40 | 1.011539 |
| N4 | C15 | 1.364752 |
| N5 | C17 | 1.320374 |
| N5 | C16 | 1.328724 |
| N6 | C30 | 1.447312 |
| N6 | N9 | 1.323612 |
| N6 | C22 | 1.341322 |
| N7 | C18 | 1.274027 |
| N8 | C22 | 1.313927 |
| N8 | N10 | 1.325758 |
| N9 | N10 | 1.274394 |
| C11 | C12 | 1.521619 |
| C11 | C14 | 1.522219 |
| C11 | C13 | 1.522344 |
| C12 | H31 | 1.090640 |
| C12 | H33 | 1.091339 |
| C12 | H32 | 1.088395 |
| C13 | H36 | 1.088038 |
| C13 | H35 | 1.090728 |
| C13 | H34 | 1.091434 |
| C14 | H38 | 1.091421 |
| C14 | H39 | 1.089720 |
| C14 | H37 | 1.091399 |
| C16 | C21 | 1.393340 |
| C17 | C23 | 1.388267 |
| C17 | C20 | 1.508257 |
| C18 | C22 | 1.458949 |
| C18 | C19 | 1.481200 |
| C19 | C26 | 1.391343 |
| C19 | C25 | 1.393183 |
| C20 | H42 | 1.091382 |
| C20 | H41 | 1.094998 |
| C21 | H43 | 1.077105 |
| C21 | C24 | 1.385627 |
| C23 | H44 | 1.082253 |
| C23 | C24 | 1.384066 |
| C24 | H45 | 1.082360 |
| C25 | H46 | 1.082841 |
| C25 | C27 | 1.385950 |
| C26 | H47 | 1.082221 |
| C26 | C28 | 1.387356 |
| C27 | C29 | 1.388671 |
| C27 | H48 | 1.082292 |
| C28 | H49 | 1.082181 |
| C28 | C29 | 1.387591 |
| C29 | H50 | 1.082423 |
| C30 | H53 | 1.086272 |
| C30 | H51 | 1.085647 |
| C30 | H52 | 1.086541 |
Solvation input
| CPCM Dielectric | -0.04053298Eh |
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 | -1384.99896914 | Eh |
| Nuclear Repulsion | 2901.49645741 | Eh |
| Electronic Energy | -4286.49542656 | Eh |
| One Electron Energy | -7652.78286054 | Eh |
| Two Electron Energy | 3366.28743398 | Eh |
| Potential Energy | -2764.24531140 | Eh |
| Kinetic Energy | 1379.24634225 | Eh |
| Virial Ratio | 2.00417085 | |
| Dispersion correction | -0.026267303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.21179 | 22.23682 | 1.02504 |
| y | 16.01609 | -14.57680 | 1.43929 |
| z | -4.30814 | 2.25523 | -2.05290 |
| μ [Debye] | 6.88478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99896914 | Eh |
| Final Single Point Energy | -1385.02523645 | |
| CPCM Dielectric | -0.04053298 | Eh |
| Nuclear Repulsion | 2901.49645741 | Eh |
| Dispersion correction | -0.026267303 | Eh |
Report data
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