GENERAL INFO
| Title: | picarbutrazox_Z_CONF405_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400893 |
| 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 | 1.459360 |
| O1 | C15 | 1.324500 |
| O2 | N7 | 1.349376 |
| O2 | C20 | 1.428818 |
| O3 | C15 | 1.209956 |
| N4 | C16 | 1.387914 |
| N4 | H40 | 1.011423 |
| N4 | C15 | 1.365385 |
| N5 | C16 | 1.325946 |
| N5 | C17 | 1.328218 |
| N6 | N9 | 1.320897 |
| N6 | C30 | 1.446218 |
| N6 | C22 | 1.336401 |
| N7 | C18 | 1.274262 |
| N8 | N10 | 1.327981 |
| N8 | C22 | 1.311639 |
| N9 | N10 | 1.275747 |
| C11 | C13 | 1.521946 |
| C11 | C14 | 1.521929 |
| C11 | C12 | 1.522670 |
| C12 | H32 | 1.087905 |
| C12 | H33 | 1.091527 |
| C12 | H31 | 1.090897 |
| C13 | H34 | 1.088215 |
| C13 | H36 | 1.090951 |
| C13 | H35 | 1.091518 |
| C14 | H39 | 1.089845 |
| C14 | H38 | 1.091354 |
| C14 | H37 | 1.091363 |
| C16 | C21 | 1.398099 |
| C17 | C23 | 1.384911 |
| C17 | C20 | 1.501620 |
| C18 | C22 | 1.472032 |
| C18 | C19 | 1.472081 |
| C19 | C25 | 1.394091 |
| C19 | C26 | 1.397487 |
| C20 | H41 | 1.092243 |
| C20 | H42 | 1.089329 |
| C21 | H43 | 1.076767 |
| C21 | C24 | 1.381022 |
| C23 | H44 | 1.081064 |
| C23 | C24 | 1.387577 |
| C24 | H45 | 1.082208 |
| C25 | C27 | 1.387527 |
| C25 | H46 | 1.082299 |
| C26 | C28 | 1.383255 |
| C26 | H47 | 1.081870 |
| C27 | C29 | 1.386400 |
| C27 | H48 | 1.082133 |
| C28 | C29 | 1.390038 |
| C28 | H49 | 1.082314 |
| C29 | H50 | 1.082357 |
| C30 | H53 | 1.086316 |
| C30 | H51 | 1.085962 |
| C30 | H52 | 1.087258 |
Solvation input
| CPCM Dielectric | -0.04245571Eh |
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 | -1385.00029813 | Eh |
| Nuclear Repulsion | 2765.23070279 | Eh |
| Electronic Energy | -4150.23100092 | Eh |
| One Electron Energy | -7380.50629687 | Eh |
| Two Electron Energy | 3230.27529595 | Eh |
| Potential Energy | -2764.22381427 | Eh |
| Kinetic Energy | 1379.22351614 | Eh |
| Virial Ratio | 2.00418843 | |
| Dispersion correction | -0.024820007 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.15728 | 29.79707 | 0.63979 |
| y | -3.40782 | 0.75118 | -2.65664 |
| z | 10.16508 | -9.19734 | 0.96774 |
| μ [Debye] | 7.36841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00029813 | Eh |
| Final Single Point Energy | -1385.02511814 | |
| CPCM Dielectric | -0.04245571 | Eh |
| Nuclear Repulsion | 2765.23070279 | Eh |
| Dispersion correction | -0.024820007 | Eh |
Report data
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