GENERAL INFO
| Title: | picarbutrazox_Z_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400878 |
| 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 | 1.460041 |
| O1 | C15 | 1.324190 |
| O2 | N7 | 1.350272 |
| O2 | C20 | 1.426250 |
| O3 | C15 | 1.210117 |
| N4 | C16 | 1.387692 |
| N4 | H40 | 1.011539 |
| N4 | C15 | 1.365382 |
| N5 | C16 | 1.324997 |
| N5 | C17 | 1.328677 |
| N6 | C30 | 1.446331 |
| N6 | N9 | 1.321374 |
| N6 | C22 | 1.335983 |
| N7 | C18 | 1.273874 |
| N8 | C22 | 1.311224 |
| N8 | N10 | 1.329629 |
| N9 | N10 | 1.274713 |
| C11 | C14 | 1.521898 |
| C11 | C12 | 1.522339 |
| C11 | C13 | 1.522384 |
| C12 | H32 | 1.089902 |
| C12 | H31 | 1.091285 |
| C12 | H33 | 1.091485 |
| C13 | H34 | 1.091442 |
| C13 | H35 | 1.087863 |
| C13 | H36 | 1.090816 |
| C14 | H38 | 1.091333 |
| C14 | H39 | 1.088272 |
| C14 | H37 | 1.090718 |
| C16 | C21 | 1.398965 |
| C17 | C23 | 1.383890 |
| C17 | C20 | 1.501587 |
| C18 | C19 | 1.474241 |
| C18 | C22 | 1.474082 |
| C19 | C25 | 1.394262 |
| C19 | C26 | 1.398418 |
| C20 | H42 | 1.089901 |
| C20 | H41 | 1.092177 |
| C21 | C24 | 1.380727 |
| C21 | H43 | 1.076829 |
| C23 | H44 | 1.081347 |
| C23 | C24 | 1.388559 |
| C24 | H45 | 1.082339 |
| C25 | H46 | 1.081612 |
| C25 | C27 | 1.388015 |
| C26 | H47 | 1.081998 |
| C26 | C28 | 1.383051 |
| C27 | H48 | 1.082198 |
| C27 | C29 | 1.385689 |
| C28 | H49 | 1.082363 |
| C28 | C29 | 1.390141 |
| C29 | H50 | 1.082337 |
| C30 | H52 | 1.086114 |
| C30 | H53 | 1.086589 |
| C30 | H51 | 1.087412 |
Solvation input
| CPCM Dielectric | -0.03841967Eh |
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 | -1385.00024139 | Eh |
| Nuclear Repulsion | 2828.15366039 | Eh |
| Electronic Energy | -4213.15390178 | Eh |
| One Electron Energy | -7505.25329499 | Eh |
| Two Electron Energy | 3292.09939321 | Eh |
| Potential Energy | -2764.22317308 | Eh |
| Kinetic Energy | 1379.22293169 | Eh |
| Virial Ratio | 2.00418881 | |
| Dispersion correction | -0.026286885 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.57430 | 31.71783 | -1.85648 |
| y | 5.35334 | -5.53610 | -0.18277 |
| z | 13.92802 | -11.36565 | 2.56237 |
| μ [Debye] | 8.05620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00024139 | Eh |
| Final Single Point Energy | -1385.02652827 | |
| CPCM Dielectric | -0.03841967 | Eh |
| Nuclear Repulsion | 2828.15366039 | Eh |
| Dispersion correction | -0.026286885 | Eh |
Report data
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