GENERAL INFO
| Title: | picarbutrazox_Z_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400975 |
| 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 | 1.458227 |
| O1 | C15 | 1.324856 |
| O2 | C20 | 1.410031 |
| O2 | N7 | 1.351339 |
| O3 | C15 | 1.209777 |
| N4 | H40 | 1.011271 |
| N4 | C16 | 1.387279 |
| N4 | C15 | 1.364740 |
| N5 | C16 | 1.328827 |
| N5 | C17 | 1.320504 |
| N6 | N9 | 1.321817 |
| N6 | C30 | 1.446204 |
| N6 | C22 | 1.335119 |
| N7 | C18 | 1.273392 |
| N8 | N10 | 1.329949 |
| N8 | C22 | 1.311262 |
| N9 | N10 | 1.274670 |
| C11 | C12 | 1.522115 |
| C11 | C13 | 1.522144 |
| C11 | C14 | 1.521942 |
| C12 | H32 | 1.091483 |
| C12 | H31 | 1.090644 |
| C12 | H33 | 1.088172 |
| C13 | H34 | 1.091380 |
| C13 | H35 | 1.091388 |
| C13 | H36 | 1.089620 |
| C14 | H39 | 1.091253 |
| C14 | H37 | 1.090449 |
| C14 | H38 | 1.087837 |
| C16 | C21 | 1.393277 |
| C17 | C20 | 1.508565 |
| C17 | C23 | 1.388353 |
| C18 | C22 | 1.475074 |
| C18 | C19 | 1.473479 |
| C19 | C26 | 1.398317 |
| C19 | C25 | 1.394154 |
| C20 | H42 | 1.091270 |
| C20 | H41 | 1.094540 |
| C21 | C24 | 1.385308 |
| C21 | H43 | 1.076852 |
| C23 | H44 | 1.082188 |
| C23 | C24 | 1.384089 |
| C24 | H45 | 1.082416 |
| C25 | C27 | 1.387694 |
| C25 | H46 | 1.081691 |
| C26 | C28 | 1.383232 |
| C26 | H47 | 1.081979 |
| C27 | H48 | 1.082202 |
| C27 | C29 | 1.386042 |
| C28 | C29 | 1.389903 |
| C28 | H49 | 1.082331 |
| C29 | H50 | 1.082322 |
| C30 | H53 | 1.085473 |
| C30 | H51 | 1.087613 |
| C30 | H52 | 1.086638 |
Solvation input
| CPCM Dielectric | -0.03986895Eh |
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 | -1384.99790342 | Eh |
| Nuclear Repulsion | 2904.39130393 | Eh |
| Electronic Energy | -4289.38920735 | Eh |
| One Electron Energy | -7657.73016461 | Eh |
| Two Electron Energy | 3368.34095726 | Eh |
| Potential Energy | -2764.23454286 | Eh |
| Kinetic Energy | 1379.23663944 | Eh |
| Virial Ratio | 2.00417714 | |
| Dispersion correction | -0.026697697 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.58825 | 27.35689 | -2.23135 |
| y | 13.86365 | -13.72730 | 0.13634 |
| z | 14.19904 | -12.12849 | 2.07055 |
| μ [Debye] | 7.74506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99790342 | Eh |
| Final Single Point Energy | -1385.02460112 | |
| CPCM Dielectric | -0.03986895 | Eh |
| Nuclear Repulsion | 2904.39130393 | Eh |
| Dispersion correction | -0.026697697 | Eh |
Report data
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