GENERAL INFO
| Title: | picarbutrazox_E_CONF300_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401342 |
| 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 | 1.458857 |
| O1 | C15 | 1.324296 |
| O2 | N7 | 1.347165 |
| O2 | C20 | 1.413075 |
| O3 | C15 | 1.209754 |
| N4 | C16 | 1.387315 |
| N4 | C15 | 1.365480 |
| N4 | H40 | 1.011346 |
| N5 | C17 | 1.327094 |
| N5 | C16 | 1.324965 |
| N6 | N9 | 1.322712 |
| N6 | C30 | 1.447614 |
| N6 | C22 | 1.340851 |
| N7 | C18 | 1.275450 |
| N8 | C22 | 1.314252 |
| N8 | N10 | 1.325306 |
| N9 | N10 | 1.275329 |
| C11 | C14 | 1.521939 |
| C11 | C12 | 1.521988 |
| C11 | C13 | 1.521953 |
| C12 | H32 | 1.088022 |
| C12 | H31 | 1.090993 |
| C12 | H33 | 1.091618 |
| C13 | H35 | 1.088392 |
| C13 | H34 | 1.091061 |
| C13 | H36 | 1.091528 |
| C14 | H37 | 1.091373 |
| C14 | H39 | 1.089749 |
| C14 | H38 | 1.091311 |
| C16 | C21 | 1.397231 |
| C17 | C20 | 1.504914 |
| C17 | C23 | 1.385276 |
| C18 | C22 | 1.457774 |
| C18 | C19 | 1.480214 |
| C19 | C26 | 1.392324 |
| C19 | C25 | 1.391632 |
| C20 | H41 | 1.091062 |
| C20 | H42 | 1.094136 |
| C21 | C24 | 1.381023 |
| C21 | H43 | 1.076803 |
| C23 | C24 | 1.388638 |
| C23 | H44 | 1.080077 |
| C24 | H45 | 1.082395 |
| C25 | H46 | 1.082633 |
| C25 | C27 | 1.386835 |
| C26 | C28 | 1.386474 |
| C26 | H47 | 1.082455 |
| C27 | H48 | 1.082149 |
| C27 | C29 | 1.387807 |
| C28 | C29 | 1.388232 |
| C28 | H49 | 1.082169 |
| C29 | H50 | 1.082391 |
| C30 | H53 | 1.086260 |
| C30 | H51 | 1.086599 |
| C30 | H52 | 1.085697 |
Solvation input
| CPCM Dielectric | -0.04053567Eh |
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 | -1385.00160273 | Eh |
| Nuclear Repulsion | 2718.41492299 | Eh |
| Electronic Energy | -4103.41652573 | Eh |
| One Electron Energy | -7285.99049678 | Eh |
| Two Electron Energy | 3182.57397106 | Eh |
| Potential Energy | -2764.23135088 | Eh |
| Kinetic Energy | 1379.22974815 | Eh |
| Virial Ratio | 2.00418484 | |
| Dispersion correction | -0.024553251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.84865 | 33.88349 | -2.96517 |
| y | 24.52531 | -22.62555 | 1.89976 |
| z | -10.26546 | 10.44521 | 0.17975 |
| μ [Debye] | 8.96271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00160273 | Eh |
| Final Single Point Energy | -1385.02615598 | |
| CPCM Dielectric | -0.04053567 | Eh |
| Nuclear Repulsion | 2718.41492299 | Eh |
| Dispersion correction | -0.024553251 | Eh |
Report data
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