GENERAL INFO
| Title: | picarbutrazox_E_CONF277_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401354 |
| 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 | 1.324399 |
| O1 | C11 | 1.458806 |
| O2 | C20 | 1.420039 |
| O2 | N7 | 1.348238 |
| O3 | C15 | 1.209801 |
| N4 | C16 | 1.387324 |
| N4 | H40 | 1.011229 |
| N4 | C15 | 1.364905 |
| N5 | C16 | 1.329148 |
| N5 | C17 | 1.324729 |
| N6 | N9 | 1.323324 |
| N6 | C22 | 1.341022 |
| N6 | C30 | 1.447246 |
| N7 | C18 | 1.274630 |
| N8 | C22 | 1.314479 |
| N8 | N10 | 1.325325 |
| N9 | N10 | 1.274783 |
| C11 | C12 | 1.522115 |
| C11 | C13 | 1.522388 |
| C11 | C14 | 1.521996 |
| C12 | H33 | 1.087928 |
| C12 | H32 | 1.090341 |
| C12 | H31 | 1.090977 |
| C13 | H35 | 1.087520 |
| C13 | H36 | 1.091063 |
| C13 | H34 | 1.090468 |
| C14 | H38 | 1.091393 |
| C14 | H39 | 1.089792 |
| C14 | H37 | 1.091416 |
| C16 | C21 | 1.395219 |
| C17 | C20 | 1.504493 |
| C17 | C23 | 1.388040 |
| C18 | C22 | 1.457840 |
| C18 | C19 | 1.480643 |
| C19 | C26 | 1.391523 |
| C19 | C25 | 1.392706 |
| C20 | H42 | 1.092023 |
| C20 | H41 | 1.091530 |
| C21 | H43 | 1.076848 |
| C21 | C24 | 1.383432 |
| C23 | H44 | 1.081638 |
| C23 | C24 | 1.384916 |
| C24 | H45 | 1.082401 |
| C25 | C27 | 1.385957 |
| C25 | H46 | 1.082902 |
| C26 | C28 | 1.387365 |
| C26 | H47 | 1.082784 |
| C27 | H48 | 1.082440 |
| C27 | C29 | 1.388777 |
| C28 | H49 | 1.082340 |
| C28 | C29 | 1.388057 |
| C29 | H50 | 1.082403 |
| C30 | H52 | 1.086600 |
| C30 | H51 | 1.086557 |
| C30 | H53 | 1.085453 |
Solvation input
| CPCM Dielectric | -0.04062689Eh |
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 | -1385.00068008 | Eh |
| Nuclear Repulsion | 2764.24076164 | Eh |
| Electronic Energy | -4149.24144173 | Eh |
| One Electron Energy | -7377.91307840 | Eh |
| Two Electron Energy | 3228.67163667 | Eh |
| Potential Energy | -2764.23759892 | Eh |
| Kinetic Energy | 1379.23691884 | Eh |
| Virial Ratio | 2.00417895 | |
| Dispersion correction | -0.024989816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.82916 | 29.29585 | -1.53331 |
| y | 18.58557 | -15.85194 | 2.73363 |
| z | -12.91860 | 13.53172 | 0.61313 |
| μ [Debye] | 8.11774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00068008 | Eh |
| Final Single Point Energy | -1385.0256699 | |
| CPCM Dielectric | -0.04062689 | Eh |
| Nuclear Repulsion | 2764.24076164 | Eh |
| Dispersion correction | -0.024989816 | Eh |
Report data
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