GENERAL INFO
| Title: | picarbutrazox_E_CONF214_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401386 |
| 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 | 1.324572 |
| O1 | C11 | 1.459480 |
| O2 | C20 | 1.418239 |
| O2 | N7 | 1.347202 |
| O3 | C15 | 1.210055 |
| N4 | C15 | 1.364904 |
| N4 | H40 | 1.011357 |
| N4 | C16 | 1.387663 |
| N5 | C16 | 1.327748 |
| N5 | C17 | 1.325011 |
| N6 | C22 | 1.341791 |
| N6 | N9 | 1.322931 |
| N6 | C30 | 1.447853 |
| N7 | C18 | 1.274324 |
| N8 | C22 | 1.314081 |
| N8 | N10 | 1.325233 |
| N9 | N10 | 1.274756 |
| C11 | C12 | 1.522197 |
| C11 | C14 | 1.522066 |
| C11 | C13 | 1.522099 |
| C12 | H31 | 1.091655 |
| C12 | H33 | 1.088068 |
| C12 | H32 | 1.091048 |
| C13 | H34 | 1.091780 |
| C13 | H35 | 1.091236 |
| C13 | H36 | 1.088279 |
| C14 | H39 | 1.091307 |
| C14 | H37 | 1.091377 |
| C14 | H38 | 1.089912 |
| C16 | C21 | 1.395399 |
| C17 | C23 | 1.387191 |
| C17 | C20 | 1.504485 |
| C18 | C22 | 1.459999 |
| C18 | C19 | 1.480290 |
| C19 | C26 | 1.392582 |
| C19 | C25 | 1.392186 |
| C20 | H41 | 1.091970 |
| C20 | H42 | 1.093357 |
| C21 | C24 | 1.383353 |
| C21 | H43 | 1.076708 |
| C23 | C24 | 1.385593 |
| C23 | H44 | 1.081240 |
| C24 | H45 | 1.082350 |
| C25 | C27 | 1.386650 |
| C25 | H46 | 1.082037 |
| C26 | C28 | 1.386591 |
| C26 | H47 | 1.082095 |
| C27 | C29 | 1.387637 |
| C27 | H48 | 1.081846 |
| C28 | H49 | 1.081952 |
| C28 | C29 | 1.387995 |
| C29 | H50 | 1.082442 |
| C30 | H51 | 1.086210 |
| C30 | H52 | 1.086557 |
| C30 | H53 | 1.085677 |
Solvation input
| CPCM Dielectric | -0.03964631Eh |
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 | -1385.00102076 | Eh |
| Nuclear Repulsion | 2765.69143240 | Eh |
| Electronic Energy | -4150.69245316 | Eh |
| One Electron Energy | -7380.56330713 | Eh |
| Two Electron Energy | 3229.87085398 | Eh |
| Potential Energy | -2764.23382309 | Eh |
| Kinetic Energy | 1379.23280234 | Eh |
| Virial Ratio | 2.00418219 | |
| Dispersion correction | -0.025420611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.01759 | 31.50163 | -1.51595 |
| y | 18.76990 | -15.66492 | 3.10498 |
| z | -11.65703 | 11.57798 | -0.07905 |
| μ [Debye] | 8.78495 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00102076 | Eh |
| Final Single Point Energy | -1385.02644137 | |
| CPCM Dielectric | -0.03964631 | Eh |
| Nuclear Repulsion | 2765.6914324 | Eh |
| Dispersion correction | -0.025420611 | Eh |
Report data
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