GENERAL INFO
| Title: | picarbutrazox_Z_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400857 |
| 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 | 1.459953 |
| O1 | C15 | 1.324148 |
| O2 | N7 | 1.349711 |
| O2 | C20 | 1.427599 |
| O3 | C15 | 1.209778 |
| N4 | C16 | 1.387737 |
| N4 | H40 | 1.011483 |
| N4 | C15 | 1.365546 |
| N5 | C17 | 1.328473 |
| N5 | C16 | 1.326345 |
| N6 | C30 | 1.446443 |
| N6 | N9 | 1.321397 |
| N6 | C22 | 1.336592 |
| N7 | C18 | 1.274440 |
| N8 | N10 | 1.329142 |
| N8 | C22 | 1.311391 |
| N9 | N10 | 1.274480 |
| C11 | C13 | 1.522089 |
| C11 | C14 | 1.521731 |
| C11 | C12 | 1.522585 |
| C12 | H32 | 1.090963 |
| C12 | H33 | 1.088218 |
| C12 | H31 | 1.091491 |
| C13 | H34 | 1.088111 |
| C13 | H36 | 1.090950 |
| C13 | H35 | 1.091564 |
| C14 | H37 | 1.089802 |
| C14 | H39 | 1.091322 |
| C14 | H38 | 1.091354 |
| C16 | C21 | 1.397807 |
| C17 | C23 | 1.385431 |
| C17 | C20 | 1.501886 |
| C18 | C22 | 1.473990 |
| C18 | C19 | 1.475054 |
| C19 | C26 | 1.398923 |
| C19 | C25 | 1.394143 |
| C20 | H41 | 1.092092 |
| C20 | H42 | 1.089154 |
| C21 | C24 | 1.381274 |
| C21 | H43 | 1.076784 |
| C23 | H44 | 1.081055 |
| C23 | C24 | 1.387496 |
| C24 | H45 | 1.082264 |
| C25 | C27 | 1.388291 |
| C25 | H46 | 1.081322 |
| C26 | C28 | 1.382682 |
| C26 | H47 | 1.081496 |
| C27 | C29 | 1.385738 |
| C27 | H48 | 1.082133 |
| C28 | C29 | 1.390061 |
| C28 | H49 | 1.082347 |
| C29 | H50 | 1.082297 |
| C30 | H52 | 1.085925 |
| C30 | H53 | 1.085715 |
| C30 | H51 | 1.086879 |
Solvation input
| CPCM Dielectric | -0.03788606Eh |
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 | -1384.99920796 | Eh |
| Nuclear Repulsion | 2807.56373157 | Eh |
| Electronic Energy | -4192.56293952 | Eh |
| One Electron Energy | -7463.95930842 | Eh |
| Two Electron Energy | 3271.39636889 | Eh |
| Potential Energy | -2764.22380759 | Eh |
| Kinetic Energy | 1379.22459963 | Eh |
| Virial Ratio | 2.00418685 | |
| Dispersion correction | -0.026333827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.22778 | 33.36259 | -1.86519 |
| y | 0.95680 | -1.57238 | -0.61558 |
| z | 13.96208 | -11.36071 | 2.60136 |
| μ [Debye] | 8.28523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99920796 | Eh |
| Final Single Point Energy | -1385.02554179 | |
| CPCM Dielectric | -0.03788606 | Eh |
| Nuclear Repulsion | 2807.56373157 | Eh |
| Dispersion correction | -0.026333827 | Eh |
Report data
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