GENERAL INFO
| Title: | picarbutrazox_E_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401407 |
| 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 | 1.459623 |
| O1 | C15 | 1.324669 |
| O2 | C20 | 1.423971 |
| O2 | N7 | 1.346809 |
| O3 | C15 | 1.209831 |
| N4 | H40 | 1.011404 |
| N4 | C15 | 1.365227 |
| N4 | C16 | 1.387837 |
| N5 | C17 | 1.325225 |
| N5 | C16 | 1.329059 |
| N6 | C22 | 1.340792 |
| N6 | N9 | 1.323113 |
| N6 | C30 | 1.447931 |
| N7 | C18 | 1.274201 |
| N8 | N10 | 1.325450 |
| N8 | C22 | 1.313940 |
| N9 | N10 | 1.275072 |
| C11 | C12 | 1.522052 |
| C11 | C14 | 1.522514 |
| C11 | C13 | 1.521813 |
| C12 | H31 | 1.091625 |
| C12 | H33 | 1.091054 |
| C12 | H32 | 1.088367 |
| C13 | H36 | 1.091293 |
| C13 | H35 | 1.089857 |
| C13 | H34 | 1.091406 |
| C14 | H39 | 1.088325 |
| C14 | H38 | 1.090909 |
| C14 | H37 | 1.091732 |
| C16 | C21 | 1.395320 |
| C17 | C23 | 1.387498 |
| C17 | C20 | 1.503970 |
| C18 | C19 | 1.478839 |
| C18 | C22 | 1.459336 |
| C19 | C25 | 1.392574 |
| C19 | C26 | 1.392838 |
| C20 | H42 | 1.090745 |
| C20 | H41 | 1.092189 |
| C21 | H43 | 1.076823 |
| C21 | C24 | 1.383609 |
| C23 | C24 | 1.384725 |
| C23 | H44 | 1.081889 |
| C24 | H45 | 1.082352 |
| C25 | C27 | 1.386462 |
| C25 | H46 | 1.082633 |
| C26 | C28 | 1.386425 |
| C26 | H47 | 1.082129 |
| C27 | H48 | 1.082122 |
| C27 | C29 | 1.388047 |
| C28 | C29 | 1.388252 |
| C28 | H49 | 1.082162 |
| C29 | H50 | 1.082401 |
| C30 | H52 | 1.086287 |
| C30 | H51 | 1.085781 |
| C30 | H53 | 1.086083 |
Solvation input
| CPCM Dielectric | -0.04001309Eh |
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 | -1385.00123736 | Eh |
| Nuclear Repulsion | 2804.57593847 | Eh |
| Electronic Energy | -4189.57717583 | Eh |
| One Electron Energy | -7458.50941360 | Eh |
| Two Electron Energy | 3268.93223777 | Eh |
| Potential Energy | -2764.23353998 | Eh |
| Kinetic Energy | 1379.23230261 | Eh |
| Virial Ratio | 2.00418271 | |
| Dispersion correction | -0.025589897 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.91598 | 28.50152 | -0.41446 |
| y | 11.80286 | -10.22727 | 1.57559 |
| z | -15.99097 | 13.29165 | -2.69932 |
| μ [Debye] | 8.01396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00123736 | Eh |
| Final Single Point Energy | -1385.02682726 | |
| CPCM Dielectric | -0.04001309 | Eh |
| Nuclear Repulsion | 2804.57593847 | Eh |
| Dispersion correction | -0.025589897 | Eh |
Report data
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