GENERAL INFO
| Title: | picarbutrazox_Z_CONF373_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400903 |
| 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 | 1.458831 |
| O1 | C15 | 1.324689 |
| O2 | N7 | 1.353007 |
| O2 | C20 | 1.413463 |
| O3 | C15 | 1.210167 |
| N4 | H40 | 1.011291 |
| N4 | C16 | 1.387731 |
| N4 | C15 | 1.364833 |
| N5 | C17 | 1.326515 |
| N5 | C16 | 1.326230 |
| N6 | N9 | 1.321442 |
| N6 | C22 | 1.335471 |
| N6 | C30 | 1.447051 |
| N7 | C18 | 1.273534 |
| N8 | N10 | 1.328526 |
| N8 | C22 | 1.311339 |
| N9 | N10 | 1.275451 |
| C11 | C13 | 1.522085 |
| C11 | C12 | 1.521839 |
| C11 | C14 | 1.522062 |
| C12 | H32 | 1.089801 |
| C12 | H31 | 1.091345 |
| C12 | H33 | 1.091380 |
| C13 | H34 | 1.088265 |
| C13 | H35 | 1.091052 |
| C13 | H36 | 1.091608 |
| C14 | H38 | 1.091514 |
| C14 | H39 | 1.088243 |
| C14 | H37 | 1.091009 |
| C16 | C21 | 1.396339 |
| C17 | C23 | 1.386120 |
| C17 | C20 | 1.504911 |
| C18 | C19 | 1.472022 |
| C18 | C22 | 1.472358 |
| C19 | C25 | 1.394789 |
| C19 | C26 | 1.395800 |
| C20 | H42 | 1.092469 |
| C20 | H41 | 1.093209 |
| C21 | C24 | 1.381861 |
| C21 | H43 | 1.076757 |
| C23 | C24 | 1.387036 |
| C23 | H44 | 1.081180 |
| C24 | H45 | 1.082430 |
| C25 | C27 | 1.386643 |
| C25 | H46 | 1.083346 |
| C26 | C28 | 1.384607 |
| C26 | H47 | 1.082131 |
| C27 | C29 | 1.387352 |
| C27 | H48 | 1.082083 |
| C28 | C29 | 1.389383 |
| C28 | H49 | 1.082255 |
| C29 | H50 | 1.082337 |
| C30 | H51 | 1.087778 |
| C30 | H53 | 1.085476 |
| C30 | H52 | 1.086440 |
Solvation input
| CPCM Dielectric | -0.03990352Eh |
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 | -1384.99999867 | Eh |
| Nuclear Repulsion | 2729.95461071 | Eh |
| Electronic Energy | -4114.95460938 | Eh |
| One Electron Energy | -7309.98107424 | Eh |
| Two Electron Energy | 3195.02646486 | Eh |
| Potential Energy | -2764.22094944 | Eh |
| Kinetic Energy | 1379.22095077 | Eh |
| Virial Ratio | 2.00419008 | |
| Dispersion correction | -0.025029012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.44835 | 32.65060 | 1.20225 |
| y | 6.82579 | -6.23884 | 0.58695 |
| z | 17.20140 | -14.15734 | 3.04406 |
| μ [Debye] | 8.45170 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99999867 | Eh |
| Final Single Point Energy | -1385.02502768 | |
| CPCM Dielectric | -0.03990352 | Eh |
| Nuclear Repulsion | 2729.95461071 | Eh |
| Dispersion correction | -0.025029012 | Eh |
Report data
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