GENERAL INFO
| Title: | picarbutrazox_E_CONF293_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401344 |
| 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 | 1.457934 |
| O1 | C15 | 1.324141 |
| O2 | N7 | 1.348071 |
| O2 | C20 | 1.411181 |
| O3 | C15 | 1.209755 |
| N4 | C15 | 1.364672 |
| N4 | C16 | 1.386836 |
| N4 | H40 | 1.011521 |
| N5 | C17 | 1.322040 |
| N5 | C16 | 1.327534 |
| N6 | C22 | 1.341240 |
| N6 | N9 | 1.322974 |
| N6 | C30 | 1.447251 |
| N7 | C18 | 1.274246 |
| N8 | C22 | 1.314379 |
| N8 | N10 | 1.325074 |
| N9 | N10 | 1.275095 |
| C11 | C13 | 1.521901 |
| C11 | C14 | 1.522263 |
| C11 | C12 | 1.521595 |
| C12 | H31 | 1.090495 |
| C12 | H33 | 1.087965 |
| C12 | H32 | 1.091214 |
| C13 | H36 | 1.089680 |
| C13 | H35 | 1.091355 |
| C13 | H34 | 1.091223 |
| C14 | H37 | 1.088150 |
| C14 | H39 | 1.090561 |
| C14 | H38 | 1.091437 |
| C16 | C21 | 1.394840 |
| C17 | C20 | 1.507833 |
| C17 | C23 | 1.387009 |
| C18 | C22 | 1.458984 |
| C18 | C19 | 1.480856 |
| C19 | C25 | 1.391312 |
| C19 | C26 | 1.392813 |
| C20 | H41 | 1.092112 |
| C20 | H42 | 1.094377 |
| C21 | H43 | 1.076968 |
| C21 | C24 | 1.384440 |
| C23 | H44 | 1.082084 |
| C23 | C24 | 1.385543 |
| C24 | H45 | 1.082403 |
| C25 | C27 | 1.387103 |
| C25 | H46 | 1.082346 |
| C26 | C28 | 1.385954 |
| C26 | H47 | 1.082433 |
| C27 | C29 | 1.387393 |
| C27 | H48 | 1.081755 |
| C28 | C29 | 1.388068 |
| C28 | H49 | 1.082101 |
| C29 | H50 | 1.082338 |
| C30 | H51 | 1.085461 |
| C30 | H53 | 1.086392 |
| C30 | H52 | 1.086130 |
Solvation input
| CPCM Dielectric | -0.04166605Eh |
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 | -1384.99969837 | Eh |
| Nuclear Repulsion | 2892.83092483 | Eh |
| Electronic Energy | -4277.83062321 | Eh |
| One Electron Energy | -7635.70874836 | Eh |
| Two Electron Energy | 3357.87812516 | Eh |
| Potential Energy | -2764.24872189 | Eh |
| Kinetic Energy | 1379.24902351 | Eh |
| Virial Ratio | 2.00416942 | |
| Dispersion correction | -0.026044544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.52006 | 24.80816 | 1.28810 |
| y | 5.74910 | -4.79818 | 0.95092 |
| z | -12.03137 | 9.89001 | -2.14136 |
| μ [Debye] | 6.79610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99969837 | Eh |
| Final Single Point Energy | -1385.02574292 | |
| CPCM Dielectric | -0.04166605 | Eh |
| Nuclear Repulsion | 2892.83092483 | Eh |
| Dispersion correction | -0.026044544 | Eh |
Report data
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