GENERAL INFO
| Title: | picarbutrazox_Z_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401004 |
| 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 | C15 | 1.324070 |
| O1 | C11 | 1.459481 |
| O2 | N7 | 1.349016 |
| O2 | C20 | 1.428022 |
| O3 | C15 | 1.210025 |
| N4 | C15 | 1.365498 |
| N4 | C16 | 1.387397 |
| N4 | H40 | 1.011283 |
| N5 | C17 | 1.327690 |
| N5 | C16 | 1.327641 |
| N6 | C22 | 1.336912 |
| N6 | C30 | 1.446662 |
| N6 | N9 | 1.321292 |
| N7 | C18 | 1.274708 |
| N8 | C22 | 1.311576 |
| N8 | N10 | 1.328458 |
| N9 | N10 | 1.274242 |
| C11 | C13 | 1.522163 |
| C11 | C14 | 1.522096 |
| C11 | C12 | 1.522204 |
| C12 | H32 | 1.088072 |
| C12 | H31 | 1.090781 |
| C12 | H33 | 1.091349 |
| C13 | H35 | 1.088131 |
| C13 | H34 | 1.090713 |
| C13 | H36 | 1.091470 |
| C14 | H37 | 1.091450 |
| C14 | H39 | 1.089780 |
| C14 | H38 | 1.091390 |
| C16 | C21 | 1.396643 |
| C17 | C23 | 1.387123 |
| C17 | C20 | 1.503827 |
| C18 | C22 | 1.473895 |
| C18 | C19 | 1.476289 |
| C19 | C25 | 1.399348 |
| C19 | C26 | 1.394220 |
| C20 | H42 | 1.088948 |
| C20 | H41 | 1.092281 |
| C21 | C24 | 1.382098 |
| C21 | H43 | 1.076953 |
| C23 | H44 | 1.080906 |
| C23 | C24 | 1.386607 |
| C24 | H45 | 1.082296 |
| C25 | C27 | 1.382360 |
| C25 | H46 | 1.081484 |
| C26 | C28 | 1.388544 |
| C26 | H47 | 1.081050 |
| C27 | H48 | 1.082382 |
| C27 | C29 | 1.390150 |
| C28 | C29 | 1.385410 |
| C28 | H49 | 1.082181 |
| C29 | H50 | 1.082340 |
| C30 | H52 | 1.086212 |
| C30 | H53 | 1.086073 |
| C30 | H51 | 1.087276 |
Solvation input
| CPCM Dielectric | -0.03777850Eh |
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 | -1384.99855744 | Eh |
| Nuclear Repulsion | 2790.26324085 | Eh |
| Electronic Energy | -4175.26179829 | Eh |
| One Electron Energy | -7429.24951346 | Eh |
| Two Electron Energy | 3253.98771517 | Eh |
| Potential Energy | -2764.21703830 | Eh |
| Kinetic Energy | 1379.21848086 | Eh |
| Virial Ratio | 2.00419083 | |
| Dispersion correction | -0.026273810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.34649 | 34.44932 | -1.89718 |
| y | -0.43514 | -0.15218 | -0.58732 |
| z | 13.25304 | -10.73053 | 2.52252 |
| μ [Debye] | 8.16044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99855744 | Eh |
| Final Single Point Energy | -1385.02483125 | |
| CPCM Dielectric | -0.0377785 | Eh |
| Nuclear Repulsion | 2790.26324085 | Eh |
| Dispersion correction | -0.026273810 | Eh |
Report data
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