GENERAL INFO
| Title: | picarbutrazox_Z_CONF322_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400921 |
| 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 | 1.458599 |
| O1 | C15 | 1.323702 |
| O2 | N7 | 1.350538 |
| O2 | C20 | 1.426026 |
| O3 | C15 | 1.209971 |
| N4 | H40 | 1.011414 |
| N4 | C16 | 1.387104 |
| N4 | C15 | 1.364984 |
| N5 | C16 | 1.327508 |
| N5 | C17 | 1.326338 |
| N6 | C22 | 1.334817 |
| N6 | N9 | 1.321752 |
| N6 | C30 | 1.445855 |
| N7 | C18 | 1.274056 |
| N8 | C22 | 1.310182 |
| N8 | N10 | 1.331008 |
| N9 | N10 | 1.274530 |
| C11 | C12 | 1.522195 |
| C11 | C14 | 1.521824 |
| C11 | C13 | 1.522109 |
| C12 | H31 | 1.091186 |
| C12 | H32 | 1.091735 |
| C12 | H33 | 1.088370 |
| C13 | H34 | 1.091333 |
| C13 | H36 | 1.091346 |
| C13 | H35 | 1.089763 |
| C14 | H39 | 1.091420 |
| C14 | H37 | 1.088645 |
| C14 | H38 | 1.092036 |
| C16 | C21 | 1.396647 |
| C17 | C23 | 1.386939 |
| C17 | C20 | 1.501928 |
| C18 | C19 | 1.471042 |
| C18 | C22 | 1.474861 |
| C19 | C26 | 1.394058 |
| C19 | C25 | 1.398209 |
| C20 | H41 | 1.091428 |
| C20 | H42 | 1.090232 |
| C21 | H43 | 1.077196 |
| C21 | C24 | 1.382867 |
| C23 | H44 | 1.081981 |
| C23 | C24 | 1.386101 |
| C24 | H45 | 1.082387 |
| C25 | C27 | 1.382907 |
| C25 | H46 | 1.081998 |
| C26 | C28 | 1.388022 |
| C26 | H47 | 1.081955 |
| C27 | C29 | 1.390657 |
| C27 | H48 | 1.082247 |
| C28 | C29 | 1.385569 |
| C28 | H49 | 1.082195 |
| C29 | H50 | 1.082352 |
| C30 | H51 | 1.086630 |
| C30 | H52 | 1.086107 |
| C30 | H53 | 1.088115 |
Solvation input
| CPCM Dielectric | -0.04135444Eh |
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 | -1384.99907759 | Eh |
| Nuclear Repulsion | 2801.79556587 | Eh |
| Electronic Energy | -4186.79464346 | Eh |
| One Electron Energy | -7452.66477052 | Eh |
| Two Electron Energy | 3265.87012706 | Eh |
| Potential Energy | -2764.22398061 | Eh |
| Kinetic Energy | 1379.22490302 | Eh |
| Virial Ratio | 2.00418654 | |
| Dispersion correction | -0.025558244 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.54533 | 35.40301 | -3.14231 |
| y | 15.76212 | -14.38411 | 1.37802 |
| z | 8.08536 | -7.85813 | 0.22723 |
| μ [Debye] | 8.74050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99907759 | Eh |
| Final Single Point Energy | -1385.02463583 | |
| CPCM Dielectric | -0.04135444 | Eh |
| Nuclear Repulsion | 2801.79556587 | Eh |
| Dispersion correction | -0.025558244 | Eh |
Report data
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