GENERAL INFO
| Title: | picarbutrazox_Z_CONF165_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400974 |
| 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 | 1.460101 |
| O1 | C15 | 1.324167 |
| O2 | N7 | 1.351675 |
| O2 | C20 | 1.415624 |
| O3 | C15 | 1.209733 |
| N4 | H40 | 1.011340 |
| N4 | C15 | 1.365631 |
| N4 | C16 | 1.387527 |
| N5 | C17 | 1.327725 |
| N5 | C16 | 1.325725 |
| N6 | N9 | 1.321399 |
| N6 | C30 | 1.446244 |
| N6 | C22 | 1.336213 |
| N7 | C18 | 1.274827 |
| N8 | C22 | 1.311439 |
| N8 | N10 | 1.329010 |
| N9 | N10 | 1.274675 |
| C11 | C13 | 1.522182 |
| C11 | C12 | 1.522188 |
| C11 | C14 | 1.522785 |
| C12 | H32 | 1.089911 |
| C12 | H31 | 1.091441 |
| C12 | H33 | 1.091241 |
| C13 | H36 | 1.090783 |
| C13 | H34 | 1.091354 |
| C13 | H35 | 1.088040 |
| C14 | H37 | 1.091486 |
| C14 | H39 | 1.090811 |
| C14 | H38 | 1.087850 |
| C16 | C21 | 1.396953 |
| C17 | C23 | 1.385989 |
| C17 | C20 | 1.506017 |
| C18 | C22 | 1.474847 |
| C18 | C19 | 1.473959 |
| C19 | C25 | 1.394218 |
| C19 | C26 | 1.398871 |
| C20 | H42 | 1.090334 |
| C20 | H41 | 1.094304 |
| C21 | H43 | 1.076545 |
| C21 | C24 | 1.380872 |
| C23 | C24 | 1.387751 |
| C23 | H44 | 1.079710 |
| C24 | H45 | 1.082415 |
| C25 | C27 | 1.387984 |
| C25 | H46 | 1.081344 |
| C26 | H47 | 1.081759 |
| C26 | C28 | 1.382703 |
| C27 | H48 | 1.082145 |
| C27 | C29 | 1.385593 |
| C28 | H49 | 1.082304 |
| C28 | C29 | 1.390222 |
| C29 | H50 | 1.082258 |
| C30 | H53 | 1.086292 |
| C30 | H51 | 1.086183 |
| C30 | H52 | 1.087483 |
Solvation input
| CPCM Dielectric | -0.03924182Eh |
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 | -1384.99936428 | Eh |
| Nuclear Repulsion | 2725.98641308 | Eh |
| Electronic Energy | -4110.98577737 | Eh |
| One Electron Energy | -7300.66258784 | Eh |
| Two Electron Energy | 3189.67681047 | Eh |
| Potential Energy | -2764.21115164 | Eh |
| Kinetic Energy | 1379.21178736 | Eh |
| Virial Ratio | 2.00419629 | |
| Dispersion correction | -0.025311120 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.51497 | 37.44324 | -2.07172 |
| y | -1.16841 | 1.95798 | 0.78957 |
| z | 16.83728 | -14.72653 | 2.11075 |
| μ [Debye] | 7.78086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99936428 | Eh |
| Final Single Point Energy | -1385.0246754 | |
| CPCM Dielectric | -0.03924182 | Eh |
| Nuclear Repulsion | 2725.98641308 | Eh |
| Dispersion correction | -0.025311120 | Eh |
Report data
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