GENERAL INFO
| Title: | picarbutrazox_Z_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400871 |
| 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 | 1.459919 |
| O1 | C15 | 1.323967 |
| O2 | N7 | 1.350164 |
| O2 | C20 | 1.424826 |
| O3 | C15 | 1.209731 |
| N4 | H40 | 1.011527 |
| N4 | C16 | 1.387514 |
| N4 | C15 | 1.365570 |
| N5 | C16 | 1.324956 |
| N5 | C17 | 1.328466 |
| N6 | C30 | 1.446061 |
| N6 | C22 | 1.336040 |
| N6 | N9 | 1.321347 |
| N7 | C18 | 1.273951 |
| N8 | C22 | 1.311281 |
| N8 | N10 | 1.329466 |
| N9 | N10 | 1.274686 |
| C11 | C13 | 1.521742 |
| C11 | C12 | 1.521998 |
| C11 | C14 | 1.522366 |
| C12 | H32 | 1.089823 |
| C12 | H33 | 1.091275 |
| C12 | H31 | 1.091348 |
| C13 | H34 | 1.088322 |
| C13 | H35 | 1.090625 |
| C13 | H36 | 1.091331 |
| C14 | H37 | 1.090737 |
| C14 | H38 | 1.091453 |
| C14 | H39 | 1.087765 |
| C16 | C21 | 1.398911 |
| C17 | C20 | 1.501749 |
| C17 | C23 | 1.383663 |
| C18 | C19 | 1.474048 |
| C18 | C22 | 1.474468 |
| C19 | C25 | 1.393884 |
| C19 | C26 | 1.398787 |
| C20 | H41 | 1.090059 |
| C20 | H42 | 1.092328 |
| C21 | C24 | 1.380586 |
| C21 | H43 | 1.076775 |
| C23 | H44 | 1.081366 |
| C23 | C24 | 1.388473 |
| C24 | H45 | 1.082240 |
| C25 | C27 | 1.388154 |
| C25 | H46 | 1.081517 |
| C26 | C28 | 1.382596 |
| C26 | H47 | 1.081781 |
| C27 | C29 | 1.385598 |
| C27 | H48 | 1.082156 |
| C28 | H49 | 1.082370 |
| C28 | C29 | 1.390252 |
| C29 | H50 | 1.082234 |
| C30 | H53 | 1.087175 |
| C30 | H52 | 1.086962 |
| C30 | H51 | 1.087973 |
Solvation input
| CPCM Dielectric | -0.03852882Eh |
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 | -1385.00006075 | Eh |
| Nuclear Repulsion | 2833.99705065 | Eh |
| Electronic Energy | -4218.99711141 | Eh |
| One Electron Energy | -7516.92674355 | Eh |
| Two Electron Energy | 3297.92963214 | Eh |
| Potential Energy | -2764.23052068 | Eh |
| Kinetic Energy | 1379.23045993 | Eh |
| Virial Ratio | 2.00418320 | |
| Dispersion correction | -0.026359164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.19754 | 32.17676 | -2.02077 |
| y | -2.09710 | 0.61796 | -1.47914 |
| z | -12.47604 | 10.55594 | -1.92010 |
| μ [Debye] | 8.02103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00006075 | Eh |
| Final Single Point Energy | -1385.02641992 | |
| CPCM Dielectric | -0.03852882 | Eh |
| Nuclear Repulsion | 2833.99705065 | Eh |
| Dispersion correction | -0.026359164 | Eh |
Report data
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