GENERAL INFO
| Title: | picarbutrazox_Z_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400875 |
| 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 | 1.459912 |
| O1 | C15 | 1.324497 |
| O2 | N7 | 1.351058 |
| O2 | C20 | 1.426339 |
| O3 | C15 | 1.209682 |
| N4 | C16 | 1.387532 |
| N4 | H40 | 1.011486 |
| N4 | C15 | 1.365697 |
| N5 | C16 | 1.325521 |
| N5 | C17 | 1.328629 |
| N6 | C30 | 1.445767 |
| N6 | N9 | 1.321741 |
| N6 | C22 | 1.335819 |
| N7 | C18 | 1.273744 |
| N8 | C22 | 1.311266 |
| N8 | N10 | 1.329365 |
| N9 | N10 | 1.274591 |
| C11 | C14 | 1.521914 |
| C11 | C12 | 1.522167 |
| C11 | C13 | 1.522374 |
| C12 | H32 | 1.089897 |
| C12 | H31 | 1.091285 |
| C12 | H33 | 1.091407 |
| C13 | H36 | 1.090603 |
| C13 | H34 | 1.091351 |
| C13 | H35 | 1.087663 |
| C14 | H38 | 1.091179 |
| C14 | H39 | 1.087836 |
| C14 | H37 | 1.090369 |
| C16 | C21 | 1.398652 |
| C17 | C23 | 1.383930 |
| C17 | C20 | 1.501573 |
| C18 | C19 | 1.474351 |
| C18 | C22 | 1.473975 |
| C19 | C25 | 1.394163 |
| C19 | C26 | 1.398383 |
| C20 | H42 | 1.089774 |
| C20 | H41 | 1.092081 |
| C21 | C24 | 1.380699 |
| C21 | H43 | 1.076790 |
| C23 | H44 | 1.081249 |
| C23 | C24 | 1.388331 |
| C24 | H45 | 1.082177 |
| C25 | H46 | 1.081481 |
| C25 | C27 | 1.387683 |
| C26 | H47 | 1.081963 |
| C26 | C28 | 1.383010 |
| C27 | H48 | 1.082109 |
| C27 | C29 | 1.385811 |
| C28 | H49 | 1.082306 |
| C28 | C29 | 1.389900 |
| C29 | H50 | 1.082196 |
| C30 | H52 | 1.085909 |
| C30 | H53 | 1.086202 |
| C30 | H51 | 1.086890 |
Solvation input
| CPCM Dielectric | -0.03817091Eh |
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 | -1385.00014833 | Eh |
| Nuclear Repulsion | 2820.41636520 | Eh |
| Electronic Energy | -4205.41651352 | Eh |
| One Electron Energy | -7489.78081322 | Eh |
| Two Electron Energy | 3284.36429970 | Eh |
| Potential Energy | -2764.23268522 | Eh |
| Kinetic Energy | 1379.23253689 | Eh |
| Virial Ratio | 2.00418175 | |
| Dispersion correction | -0.026181031 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.26787 | 32.35207 | -1.91580 |
| y | 4.56084 | -4.77184 | -0.21099 |
| z | 14.06540 | -11.51246 | 2.55294 |
| μ [Debye] | 8.13070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00014833 | Eh |
| Final Single Point Energy | -1385.02632936 | |
| CPCM Dielectric | -0.03817091 | Eh |
| Nuclear Repulsion | 2820.4163652 | Eh |
| Dispersion correction | -0.026181031 | Eh |
Report data
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