GENERAL INFO
| Title: | picarbutrazox_Z_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400966 |
| 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 | 1.324620 |
| O1 | C11 | 1.459072 |
| O2 | C20 | 1.415957 |
| O2 | N7 | 1.353921 |
| O3 | C15 | 1.209823 |
| N4 | C16 | 1.387714 |
| N4 | C15 | 1.365085 |
| N4 | H40 | 1.011289 |
| N5 | C17 | 1.325456 |
| N5 | C16 | 1.327311 |
| N6 | C30 | 1.445879 |
| N6 | C22 | 1.335393 |
| N6 | N9 | 1.321197 |
| N7 | C18 | 1.273869 |
| N8 | N10 | 1.329177 |
| N8 | C22 | 1.310969 |
| N9 | N10 | 1.275137 |
| C11 | C13 | 1.522442 |
| C11 | C14 | 1.522201 |
| C11 | C12 | 1.522264 |
| C12 | H33 | 1.090808 |
| C12 | H31 | 1.087979 |
| C12 | H32 | 1.091396 |
| C13 | H34 | 1.091479 |
| C13 | H36 | 1.088236 |
| C13 | H35 | 1.090815 |
| C14 | H37 | 1.091357 |
| C14 | H38 | 1.089828 |
| C14 | H39 | 1.091253 |
| C16 | C21 | 1.395968 |
| C17 | C23 | 1.386593 |
| C17 | C20 | 1.505116 |
| C18 | C19 | 1.471376 |
| C18 | C22 | 1.473268 |
| C19 | C25 | 1.393900 |
| C19 | C26 | 1.398285 |
| C20 | H41 | 1.092136 |
| C20 | H42 | 1.093076 |
| C21 | C24 | 1.382606 |
| C21 | H43 | 1.076749 |
| C23 | H44 | 1.080928 |
| C23 | C24 | 1.386485 |
| C24 | H45 | 1.082401 |
| C25 | C27 | 1.387975 |
| C25 | H46 | 1.082063 |
| C26 | H47 | 1.081734 |
| C26 | C28 | 1.382538 |
| C27 | C29 | 1.385656 |
| C27 | H48 | 1.082100 |
| C28 | C29 | 1.390473 |
| C28 | H49 | 1.082250 |
| C29 | H50 | 1.082321 |
| C30 | H53 | 1.085626 |
| C30 | H51 | 1.087219 |
| C30 | H52 | 1.085952 |
Solvation input
| CPCM Dielectric | -0.03999225Eh |
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 | -1385.00155404 | Eh |
| Nuclear Repulsion | 2744.33531559 | Eh |
| Electronic Energy | -4129.33686963 | Eh |
| One Electron Energy | -7338.27596172 | Eh |
| Two Electron Energy | 3208.93909209 | Eh |
| Potential Energy | -2764.22270862 | Eh |
| Kinetic Energy | 1379.22115458 | Eh |
| Virial Ratio | 2.00419106 | |
| Dispersion correction | -0.024850702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.16146 | 36.58681 | -1.57465 |
| y | 13.86297 | -11.62949 | 2.23348 |
| z | 3.82404 | -5.83901 | -2.01497 |
| μ [Debye] | 8.63017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00155404 | Eh |
| Final Single Point Energy | -1385.02640474 | |
| CPCM Dielectric | -0.03999225 | Eh |
| Nuclear Repulsion | 2744.33531559 | Eh |
| Dispersion correction | -0.024850702 | Eh |
Report data
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