GENERAL INFO
| Title: | picarbutrazox_Z_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400874 |
| 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 | 1.458796 |
| O1 | C15 | 1.323950 |
| O2 | N7 | 1.349427 |
| O2 | C20 | 1.422043 |
| O3 | C15 | 1.209824 |
| N4 | C15 | 1.364937 |
| N4 | H40 | 1.011452 |
| N4 | C16 | 1.387016 |
| N5 | C16 | 1.323871 |
| N5 | C17 | 1.327412 |
| N6 | C30 | 1.446719 |
| N6 | C22 | 1.335817 |
| N6 | N9 | 1.321212 |
| N7 | C18 | 1.273868 |
| N8 | C22 | 1.311111 |
| N8 | N10 | 1.329404 |
| N9 | N10 | 1.274644 |
| C11 | C13 | 1.521856 |
| C11 | C12 | 1.522293 |
| C11 | C14 | 1.522030 |
| C12 | H32 | 1.089742 |
| C12 | H33 | 1.091351 |
| C12 | H31 | 1.091399 |
| C13 | H34 | 1.088211 |
| C13 | H35 | 1.090697 |
| C13 | H36 | 1.091355 |
| C14 | H37 | 1.090748 |
| C14 | H38 | 1.091392 |
| C14 | H39 | 1.087998 |
| C16 | C21 | 1.398859 |
| C17 | C20 | 1.502196 |
| C17 | C23 | 1.383440 |
| C18 | C19 | 1.473795 |
| C18 | C22 | 1.474960 |
| C19 | C25 | 1.394015 |
| C19 | C26 | 1.398909 |
| C20 | H41 | 1.090842 |
| C20 | H42 | 1.092418 |
| C21 | C24 | 1.380940 |
| C21 | H43 | 1.077008 |
| C23 | H44 | 1.081423 |
| C23 | C24 | 1.388908 |
| C24 | H45 | 1.082362 |
| C25 | C27 | 1.388537 |
| C25 | H46 | 1.081702 |
| C26 | C28 | 1.382666 |
| C26 | H47 | 1.081863 |
| C27 | C29 | 1.385441 |
| C27 | H48 | 1.082256 |
| C28 | H49 | 1.082395 |
| C28 | C29 | 1.390665 |
| C29 | H50 | 1.082327 |
| C30 | H53 | 1.086659 |
| C30 | H52 | 1.086236 |
| C30 | H51 | 1.087042 |
Solvation input
| CPCM Dielectric | -0.03951707Eh |
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 | -1385.00003856 | Eh |
| Nuclear Repulsion | 2846.59777329 | Eh |
| Electronic Energy | -4231.59781185 | Eh |
| One Electron Energy | -7542.17832689 | Eh |
| Two Electron Energy | 3310.58051504 | Eh |
| Potential Energy | -2764.23642600 | Eh |
| Kinetic Energy | 1379.23638745 | Eh |
| Virial Ratio | 2.00417887 | |
| Dispersion correction | -0.026371090 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.30769 | 31.27166 | -2.03603 |
| y | -0.33694 | -1.00876 | -1.34570 |
| z | -12.65463 | 10.74874 | -1.90589 |
| μ [Debye] | 7.87085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00003856 | Eh |
| Final Single Point Energy | -1385.02640965 | |
| CPCM Dielectric | -0.03951707 | Eh |
| Nuclear Repulsion | 2846.59777329 | Eh |
| Dispersion correction | -0.026371090 | Eh |
Report data
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