GENERAL INFO
| Title: | picarbutrazox_E_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401264 |
| 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 | 1.324464 |
| O1 | C11 | 1.459648 |
| O2 | C20 | 1.419080 |
| O2 | N7 | 1.348323 |
| O3 | C15 | 1.209690 |
| N4 | H40 | 1.011170 |
| N4 | C15 | 1.365006 |
| N4 | C16 | 1.387130 |
| N5 | C16 | 1.328528 |
| N5 | C17 | 1.324417 |
| N6 | C22 | 1.340890 |
| N6 | N9 | 1.323083 |
| N6 | C30 | 1.448085 |
| N7 | C18 | 1.274117 |
| N8 | C22 | 1.313979 |
| N8 | N10 | 1.325552 |
| N9 | N10 | 1.275460 |
| C11 | C14 | 1.522236 |
| C11 | C13 | 1.522453 |
| C11 | C12 | 1.522437 |
| C12 | H33 | 1.091420 |
| C12 | H31 | 1.089934 |
| C12 | H32 | 1.091416 |
| C13 | H35 | 1.090597 |
| C13 | H36 | 1.091352 |
| C13 | H34 | 1.088210 |
| C14 | H38 | 1.087756 |
| C14 | H39 | 1.090378 |
| C14 | H37 | 1.090825 |
| C16 | C21 | 1.395148 |
| C17 | C20 | 1.504586 |
| C17 | C23 | 1.387724 |
| C18 | C19 | 1.477902 |
| C18 | C22 | 1.459909 |
| C19 | C26 | 1.393259 |
| C19 | C25 | 1.393205 |
| C20 | H42 | 1.091894 |
| C20 | H41 | 1.092966 |
| C21 | C24 | 1.383559 |
| C21 | H43 | 1.076925 |
| C23 | C24 | 1.385605 |
| C23 | H44 | 1.081566 |
| C24 | H45 | 1.082442 |
| C25 | C27 | 1.386395 |
| C25 | H46 | 1.082353 |
| C26 | C28 | 1.385987 |
| C26 | H47 | 1.082758 |
| C27 | C29 | 1.388520 |
| C27 | H48 | 1.082252 |
| C28 | C29 | 1.387967 |
| C28 | H49 | 1.082255 |
| C29 | H50 | 1.082399 |
| C30 | H52 | 1.086391 |
| C30 | H53 | 1.085432 |
| C30 | H51 | 1.086705 |
Solvation input
| CPCM Dielectric | -0.03952305Eh |
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 | -1385.00193004 | Eh |
| Nuclear Repulsion | 2778.76804783 | Eh |
| Electronic Energy | -4163.76997787 | Eh |
| One Electron Energy | -7406.70009254 | Eh |
| Two Electron Energy | 3242.93011466 | Eh |
| Potential Energy | -2764.23288301 | Eh |
| Kinetic Energy | 1379.23095296 | Eh |
| Virial Ratio | 2.00418420 | |
| Dispersion correction | -0.025629818 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.02457 | 29.34160 | -0.68297 |
| y | 15.19372 | -13.15403 | 2.03969 |
| z | -19.00280 | 16.56199 | -2.44081 |
| μ [Debye] | 8.26938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00193004 | Eh |
| Final Single Point Energy | -1385.02755986 | |
| CPCM Dielectric | -0.03952305 | Eh |
| Nuclear Repulsion | 2778.76804783 | Eh |
| Dispersion correction | -0.025629818 | Eh |
Report data
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