GENERAL INFO
| Title: | picarbutrazox_Z_CONF274_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400935 |
| 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 | 1.459304 |
| O1 | C15 | 1.324862 |
| O2 | N7 | 1.350553 |
| O2 | C20 | 1.425430 |
| O3 | C15 | 1.210017 |
| N4 | H40 | 1.011272 |
| N4 | C15 | 1.364659 |
| N4 | C16 | 1.387004 |
| N5 | C17 | 1.325501 |
| N5 | C16 | 1.327802 |
| N6 | N9 | 1.322141 |
| N6 | C30 | 1.445956 |
| N6 | C22 | 1.335934 |
| N7 | C18 | 1.273667 |
| N8 | N10 | 1.328840 |
| N8 | C22 | 1.311386 |
| N9 | N10 | 1.274522 |
| C11 | C13 | 1.522029 |
| C11 | C14 | 1.521805 |
| C11 | C12 | 1.522157 |
| C12 | H31 | 1.088085 |
| C12 | H32 | 1.090681 |
| C12 | H33 | 1.091408 |
| C13 | H34 | 1.091390 |
| C13 | H35 | 1.089816 |
| C13 | H36 | 1.091369 |
| C14 | H39 | 1.091360 |
| C14 | H38 | 1.088114 |
| C14 | H37 | 1.090679 |
| C16 | C21 | 1.395960 |
| C17 | C23 | 1.387070 |
| C17 | C20 | 1.503274 |
| C18 | C19 | 1.474743 |
| C18 | C22 | 1.474038 |
| C19 | C25 | 1.394103 |
| C19 | C26 | 1.398768 |
| C20 | H41 | 1.092059 |
| C20 | H42 | 1.090306 |
| C21 | H43 | 1.077024 |
| C21 | C24 | 1.383150 |
| C23 | H44 | 1.081955 |
| C23 | C24 | 1.385837 |
| C24 | H45 | 1.082355 |
| C25 | H46 | 1.081396 |
| C25 | C27 | 1.387924 |
| C26 | C28 | 1.382756 |
| C26 | H47 | 1.081985 |
| C27 | C29 | 1.385666 |
| C27 | H48 | 1.082100 |
| C28 | C29 | 1.390152 |
| C28 | H49 | 1.082347 |
| C29 | H50 | 1.082252 |
| C30 | H52 | 1.086221 |
| C30 | H51 | 1.085708 |
| C30 | H53 | 1.087035 |
Solvation input
| CPCM Dielectric | -0.04092950Eh |
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 | -1384.99901141 | Eh |
| Nuclear Repulsion | 2807.24522139 | Eh |
| Electronic Energy | -4192.24423280 | Eh |
| One Electron Energy | -7463.67611554 | Eh |
| Two Electron Energy | 3271.43188274 | Eh |
| Potential Energy | -2764.22916872 | Eh |
| Kinetic Energy | 1379.23015731 | Eh |
| Virial Ratio | 2.00418266 | |
| Dispersion correction | -0.025734379 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.97093 | 35.82639 | -3.14454 |
| y | 13.69719 | -13.28324 | 0.41395 |
| z | 5.98187 | -6.50005 | -0.51818 |
| μ [Debye] | 8.16863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99901141 | Eh |
| Final Single Point Energy | -1385.02474579 | |
| CPCM Dielectric | -0.0409295 | Eh |
| Nuclear Repulsion | 2807.24522139 | Eh |
| Dispersion correction | -0.025734379 | Eh |
Report data
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