GENERAL INFO
| Title: | picarbutrazox_Z_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400858 |
| 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 | 1.459757 |
| O1 | C15 | 1.324433 |
| O2 | N7 | 1.350330 |
| O2 | C20 | 1.427450 |
| O3 | C15 | 1.209920 |
| N4 | H40 | 1.011374 |
| N4 | C16 | 1.387549 |
| N4 | C15 | 1.365800 |
| N5 | C17 | 1.328828 |
| N5 | C16 | 1.326178 |
| N6 | N9 | 1.321621 |
| N6 | C30 | 1.445560 |
| N6 | C22 | 1.335794 |
| N7 | C18 | 1.274436 |
| N8 | C22 | 1.310954 |
| N8 | N10 | 1.329531 |
| N9 | N10 | 1.274478 |
| C11 | C12 | 1.522211 |
| C11 | C13 | 1.521902 |
| C11 | C14 | 1.522408 |
| C12 | H33 | 1.091276 |
| C12 | H32 | 1.089895 |
| C12 | H31 | 1.091355 |
| C13 | H36 | 1.087681 |
| C13 | H34 | 1.090286 |
| C13 | H35 | 1.091183 |
| C14 | H37 | 1.090483 |
| C14 | H39 | 1.087505 |
| C14 | H38 | 1.091225 |
| C16 | C21 | 1.397990 |
| C17 | C23 | 1.384972 |
| C17 | C20 | 1.501878 |
| C18 | C22 | 1.473767 |
| C18 | C19 | 1.474508 |
| C19 | C25 | 1.398814 |
| C19 | C26 | 1.394315 |
| C20 | H41 | 1.089347 |
| C20 | H42 | 1.091996 |
| C21 | C24 | 1.380992 |
| C21 | H43 | 1.076718 |
| C23 | H44 | 1.081053 |
| C23 | C24 | 1.387474 |
| C24 | H45 | 1.082199 |
| C25 | H46 | 1.081478 |
| C25 | C27 | 1.382454 |
| C26 | H47 | 1.081247 |
| C26 | C28 | 1.387989 |
| C27 | C29 | 1.390099 |
| C27 | H48 | 1.082245 |
| C28 | C29 | 1.385452 |
| C28 | H49 | 1.082077 |
| C29 | H50 | 1.082190 |
| C30 | H52 | 1.085869 |
| C30 | H53 | 1.085634 |
| C30 | H51 | 1.086992 |
Solvation input
| CPCM Dielectric | -0.03800869Eh |
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 | -1384.99976619 | Eh |
| Nuclear Repulsion | 2802.85536993 | Eh |
| Electronic Energy | -4187.85513612 | Eh |
| One Electron Energy | -7454.62360969 | Eh |
| Two Electron Energy | 3266.76847356 | Eh |
| Potential Energy | -2764.23211078 | Eh |
| Kinetic Energy | 1379.23234458 | Eh |
| Virial Ratio | 2.00418162 | |
| Dispersion correction | -0.026019239 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.60677 | 34.43446 | -2.17231 |
| y | 3.49890 | -3.61771 | -0.11882 |
| z | -9.32581 | 6.96209 | -2.36373 |
| μ [Debye] | 8.16557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99976619 | Eh |
| Final Single Point Energy | -1385.02578543 | |
| CPCM Dielectric | -0.03800869 | Eh |
| Nuclear Repulsion | 2802.85536993 | Eh |
| Dispersion correction | -0.026019239 | Eh |
Report data
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