GENERAL INFO
| Title: | picarbutrazox_Z_CONF282_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400930 |
| 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 | 1.459228 |
| O1 | C15 | 1.324500 |
| O2 | C20 | 1.427519 |
| O2 | N7 | 1.349404 |
| O3 | C15 | 1.210021 |
| N4 | C15 | 1.365002 |
| N4 | H40 | 1.011405 |
| N4 | C16 | 1.387657 |
| N5 | C17 | 1.327111 |
| N5 | C16 | 1.327253 |
| N6 | C30 | 1.446152 |
| N6 | N9 | 1.321272 |
| N6 | C22 | 1.336274 |
| N7 | C18 | 1.274072 |
| N8 | C22 | 1.311398 |
| N8 | N10 | 1.328858 |
| N9 | N10 | 1.274303 |
| C11 | C13 | 1.522078 |
| C11 | C12 | 1.522205 |
| C11 | C14 | 1.521697 |
| C12 | H33 | 1.089866 |
| C12 | H31 | 1.091495 |
| C12 | H32 | 1.091394 |
| C13 | H34 | 1.091515 |
| C13 | H36 | 1.090608 |
| C13 | H35 | 1.087847 |
| C14 | H37 | 1.091283 |
| C14 | H38 | 1.087810 |
| C14 | H39 | 1.090596 |
| C16 | C21 | 1.397062 |
| C17 | C23 | 1.386650 |
| C17 | C20 | 1.502647 |
| C18 | C19 | 1.474665 |
| C18 | C22 | 1.474010 |
| C19 | C25 | 1.394356 |
| C19 | C26 | 1.398762 |
| C20 | H42 | 1.091292 |
| C20 | H41 | 1.089396 |
| C21 | C24 | 1.382553 |
| C21 | H43 | 1.076936 |
| C23 | C24 | 1.386534 |
| C23 | H44 | 1.081879 |
| C24 | H45 | 1.082278 |
| C25 | H46 | 1.081411 |
| C25 | C27 | 1.388141 |
| C26 | C28 | 1.383097 |
| C26 | H47 | 1.082183 |
| C27 | C29 | 1.385793 |
| C27 | H48 | 1.082280 |
| C28 | C29 | 1.390392 |
| C28 | H49 | 1.082361 |
| C29 | H50 | 1.082411 |
| C30 | H53 | 1.087144 |
| C30 | H52 | 1.088082 |
| C30 | H51 | 1.086518 |
Solvation input
| CPCM Dielectric | -0.04073141Eh |
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 | -1384.99927095 | Eh |
| Nuclear Repulsion | 2819.47694838 | Eh |
| Electronic Energy | -4204.47621933 | Eh |
| One Electron Energy | -7488.04991457 | Eh |
| Two Electron Energy | 3283.57369524 | Eh |
| Potential Energy | -2764.21798940 | Eh |
| Kinetic Energy | 1379.21871845 | Eh |
| Virial Ratio | 2.00419118 | |
| Dispersion correction | -0.025807558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.50193 | 35.32964 | -3.17229 |
| y | 14.32198 | -13.85986 | 0.46212 |
| z | 7.09038 | -6.08669 | 1.00369 |
| μ [Debye] | 8.53846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99927095 | Eh |
| Final Single Point Energy | -1385.0250785 | |
| CPCM Dielectric | -0.04073141 | Eh |
| Nuclear Repulsion | 2819.47694838 | Eh |
| Dispersion correction | -0.025807558 | Eh |
Report data
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