GENERAL INFO
| Title: | picarbutrazox_E_CONF236_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401376 |
| 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 | 1.324355 |
| O1 | C11 | 1.458589 |
| O2 | C20 | 1.414732 |
| O2 | N7 | 1.347926 |
| O3 | C15 | 1.209971 |
| N4 | H40 | 1.011430 |
| N4 | C16 | 1.387455 |
| N4 | C15 | 1.365428 |
| N5 | C17 | 1.326633 |
| N5 | C16 | 1.326071 |
| N6 | C22 | 1.341360 |
| N6 | C30 | 1.447931 |
| N6 | N9 | 1.322207 |
| N7 | C18 | 1.274803 |
| N8 | N10 | 1.325121 |
| N8 | C22 | 1.313971 |
| N9 | N10 | 1.275528 |
| C11 | C12 | 1.522403 |
| C11 | C14 | 1.522257 |
| C11 | C13 | 1.522245 |
| C12 | H33 | 1.091611 |
| C12 | H32 | 1.088182 |
| C12 | H31 | 1.090808 |
| C13 | H36 | 1.087997 |
| C13 | H34 | 1.091401 |
| C13 | H35 | 1.090715 |
| C14 | H38 | 1.091410 |
| C14 | H37 | 1.091370 |
| C14 | H39 | 1.089810 |
| C16 | C21 | 1.396694 |
| C17 | C23 | 1.385909 |
| C17 | C20 | 1.504732 |
| C18 | C22 | 1.459139 |
| C18 | C19 | 1.479824 |
| C19 | C26 | 1.392857 |
| C19 | C25 | 1.392895 |
| C20 | H41 | 1.092211 |
| C20 | H42 | 1.093431 |
| C21 | C24 | 1.381582 |
| C21 | H43 | 1.076743 |
| C23 | C24 | 1.387445 |
| C23 | H44 | 1.080652 |
| C24 | H45 | 1.082361 |
| C25 | C27 | 1.386602 |
| C25 | H46 | 1.082378 |
| C26 | C28 | 1.386620 |
| C26 | H47 | 1.082777 |
| C27 | H48 | 1.082329 |
| C27 | C29 | 1.388270 |
| C28 | C29 | 1.388288 |
| C28 | H49 | 1.082250 |
| C29 | H50 | 1.082406 |
| C30 | H53 | 1.086616 |
| C30 | H52 | 1.086308 |
| C30 | H51 | 1.085625 |
Solvation input
| CPCM Dielectric | -0.03969165Eh |
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 | -1385.00247684 | Eh |
| Nuclear Repulsion | 2742.00897985 | Eh |
| Electronic Energy | -4127.01145669 | Eh |
| One Electron Energy | -7333.20250097 | Eh |
| Two Electron Energy | 3206.19104428 | Eh |
| Potential Energy | -2764.22407190 | Eh |
| Kinetic Energy | 1379.22159506 | Eh |
| Virial Ratio | 2.00419141 | |
| Dispersion correction | -0.024885303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.70881 | 32.51663 | -2.19218 |
| y | 22.60620 | -19.91130 | 2.69489 |
| z | -11.30535 | 11.52679 | 0.22144 |
| μ [Debye] | 8.84792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00247684 | Eh |
| Final Single Point Energy | -1385.02736214 | |
| CPCM Dielectric | -0.03969165 | Eh |
| Nuclear Repulsion | 2742.00897985 | Eh |
| Dispersion correction | -0.024885303 | Eh |
Report data
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