GENERAL INFO
| Title: | picarbutrazox_Z_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400861 |
| 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 | 1.458538 |
| O1 | C15 | 1.324020 |
| O2 | C20 | 1.420969 |
| O2 | N7 | 1.350445 |
| O3 | C15 | 1.209745 |
| N4 | C15 | 1.365208 |
| N4 | C16 | 1.386953 |
| N4 | H40 | 1.011498 |
| N5 | C16 | 1.324377 |
| N5 | C17 | 1.327230 |
| N6 | C30 | 1.446214 |
| N6 | C22 | 1.335449 |
| N6 | N9 | 1.321622 |
| N7 | C18 | 1.273733 |
| N8 | N10 | 1.329861 |
| N8 | C22 | 1.310960 |
| N9 | N10 | 1.274679 |
| C11 | C13 | 1.522186 |
| C11 | C14 | 1.522069 |
| C11 | C12 | 1.521877 |
| C12 | H31 | 1.091357 |
| C12 | H32 | 1.089706 |
| C12 | H33 | 1.091323 |
| C13 | H36 | 1.090799 |
| C13 | H35 | 1.088224 |
| C13 | H34 | 1.091331 |
| C14 | H38 | 1.091418 |
| C14 | H39 | 1.088341 |
| C14 | H37 | 1.090789 |
| C16 | C21 | 1.398552 |
| C17 | C20 | 1.503337 |
| C17 | C23 | 1.383496 |
| C18 | C22 | 1.474620 |
| C18 | C19 | 1.473651 |
| C19 | C25 | 1.394194 |
| C19 | C26 | 1.398620 |
| C20 | H41 | 1.092625 |
| C20 | H42 | 1.091167 |
| C21 | C24 | 1.381193 |
| C21 | H43 | 1.077046 |
| C23 | H44 | 1.081469 |
| C23 | C24 | 1.388764 |
| C24 | H45 | 1.082319 |
| C25 | C27 | 1.387940 |
| C25 | H46 | 1.081486 |
| C26 | C28 | 1.382698 |
| C26 | H47 | 1.081755 |
| C27 | C29 | 1.385533 |
| C27 | H48 | 1.082126 |
| C28 | H49 | 1.082306 |
| C28 | C29 | 1.390405 |
| C29 | H50 | 1.082257 |
| C30 | H51 | 1.086295 |
| C30 | H52 | 1.085567 |
| C30 | H53 | 1.086276 |
Solvation input
| CPCM Dielectric | -0.03948437Eh |
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 | -1385.00015563 | Eh |
| Nuclear Repulsion | 2849.19465103 | Eh |
| Electronic Energy | -4234.19480666 | Eh |
| One Electron Energy | -7547.42794001 | Eh |
| Two Electron Energy | 3313.23313335 | Eh |
| Potential Energy | -2764.23513527 | Eh |
| Kinetic Energy | 1379.23497964 | Eh |
| Virial Ratio | 2.00417998 | |
| Dispersion correction | -0.026256468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.03965 | 30.06418 | -1.97547 |
| y | 8.55089 | -8.53860 | 0.01229 |
| z | 13.75133 | -11.37936 | 2.37196 |
| μ [Debye] | 7.84622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00015563 | Eh |
| Final Single Point Energy | -1385.0264121 | |
| CPCM Dielectric | -0.03948437 | Eh |
| Nuclear Repulsion | 2849.19465103 | Eh |
| Dispersion correction | -0.026256468 | Eh |
Report data
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