GENERAL INFO
| Title: | picarbutrazox_E_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401250 |
| 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 | 1.459210 |
| O1 | C15 | 1.324550 |
| O2 | C20 | 1.427796 |
| O2 | N7 | 1.344952 |
| O3 | C15 | 1.209771 |
| N4 | H40 | 1.011476 |
| N4 | C15 | 1.364759 |
| N4 | C16 | 1.387593 |
| N5 | C17 | 1.326505 |
| N5 | C16 | 1.326858 |
| N6 | N9 | 1.323108 |
| N6 | C30 | 1.447570 |
| N6 | C22 | 1.341603 |
| N7 | C18 | 1.273985 |
| N8 | N10 | 1.325628 |
| N8 | C22 | 1.313899 |
| N9 | N10 | 1.274610 |
| C11 | C14 | 1.522030 |
| C11 | C13 | 1.522146 |
| C11 | C12 | 1.522252 |
| C12 | H32 | 1.091286 |
| C12 | H31 | 1.087321 |
| C12 | H33 | 1.090490 |
| C13 | H35 | 1.087442 |
| C13 | H34 | 1.089991 |
| C13 | H36 | 1.090766 |
| C14 | H38 | 1.089822 |
| C14 | H37 | 1.091482 |
| C14 | H39 | 1.091385 |
| C16 | C21 | 1.396282 |
| C17 | C20 | 1.502769 |
| C17 | C23 | 1.386536 |
| C18 | C22 | 1.459380 |
| C18 | C19 | 1.479442 |
| C19 | C26 | 1.392631 |
| C19 | C25 | 1.393335 |
| C20 | H42 | 1.089642 |
| C20 | H41 | 1.091837 |
| C21 | H43 | 1.077166 |
| C21 | C24 | 1.382865 |
| C23 | H44 | 1.081846 |
| C23 | C24 | 1.386308 |
| C24 | H45 | 1.082257 |
| C25 | C27 | 1.386331 |
| C25 | H46 | 1.082699 |
| C26 | C28 | 1.386573 |
| C26 | H47 | 1.082841 |
| C27 | H48 | 1.082454 |
| C27 | C29 | 1.388573 |
| C28 | C29 | 1.388141 |
| C28 | H49 | 1.082315 |
| C29 | H50 | 1.082383 |
| C30 | H51 | 1.086634 |
| C30 | H53 | 1.085903 |
| C30 | H52 | 1.086613 |
Solvation input
| CPCM Dielectric | -0.04070719Eh |
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 | -1385.00017873 | Eh |
| Nuclear Repulsion | 2831.47702176 | Eh |
| Electronic Energy | -4216.47720049 | Eh |
| One Electron Energy | -7512.51192151 | Eh |
| Two Electron Energy | 3296.03472102 | Eh |
| Potential Energy | -2764.24292314 | Eh |
| Kinetic Energy | 1379.24274441 | Eh |
| Virial Ratio | 2.00417434 | |
| Dispersion correction | -0.025768025 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.62701 | 25.90870 | 0.28170 |
| y | 7.21460 | -7.00590 | 0.20870 |
| z | -15.34193 | 12.36640 | -2.97553 |
| μ [Debye] | 7.61552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00017873 | Eh |
| Final Single Point Energy | -1385.02594675 | |
| CPCM Dielectric | -0.04070719 | Eh |
| Nuclear Repulsion | 2831.47702176 | Eh |
| Dispersion correction | -0.025768025 | Eh |
Report data
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