GENERAL INFO
| Title: | picarbutrazox_Z_CONF211_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400960 |
| 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 | 1.324777 |
| O1 | C11 | 1.458191 |
| O2 | N7 | 1.353874 |
| O2 | C20 | 1.418733 |
| O3 | C15 | 1.210110 |
| N4 | H40 | 1.011236 |
| N4 | C16 | 1.387468 |
| N4 | C15 | 1.364731 |
| N5 | C17 | 1.324526 |
| N5 | C16 | 1.328272 |
| N6 | N9 | 1.321502 |
| N6 | C22 | 1.335156 |
| N6 | C30 | 1.445487 |
| N7 | C18 | 1.273661 |
| N8 | N10 | 1.329721 |
| N8 | C22 | 1.310839 |
| N9 | N10 | 1.274706 |
| C11 | C13 | 1.522216 |
| C11 | C12 | 1.522076 |
| C11 | C14 | 1.522231 |
| C12 | H31 | 1.091375 |
| C12 | H32 | 1.089770 |
| C12 | H33 | 1.091316 |
| C13 | H36 | 1.090794 |
| C13 | H34 | 1.091486 |
| C13 | H35 | 1.088260 |
| C14 | H38 | 1.091425 |
| C14 | H39 | 1.088067 |
| C14 | H37 | 1.090833 |
| C16 | C21 | 1.395201 |
| C17 | C23 | 1.387477 |
| C17 | C20 | 1.504769 |
| C18 | C19 | 1.473259 |
| C18 | C22 | 1.473967 |
| C19 | C26 | 1.394107 |
| C19 | C25 | 1.398880 |
| C20 | H41 | 1.091790 |
| C20 | H42 | 1.092786 |
| C21 | C24 | 1.383630 |
| C21 | H43 | 1.076862 |
| C23 | H44 | 1.081598 |
| C23 | C24 | 1.385265 |
| C24 | H45 | 1.082353 |
| C25 | C27 | 1.382489 |
| C25 | H46 | 1.081603 |
| C26 | C28 | 1.388132 |
| C26 | H47 | 1.081505 |
| C27 | H48 | 1.082240 |
| C27 | C29 | 1.390387 |
| C28 | H49 | 1.082143 |
| C28 | C29 | 1.385305 |
| C29 | H50 | 1.082288 |
| C30 | H51 | 1.086888 |
| C30 | H52 | 1.086525 |
| C30 | H53 | 1.087781 |
Solvation input
| CPCM Dielectric | -0.03929795Eh |
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 | -1385.00036300 | Eh |
| Nuclear Repulsion | 2761.34924083 | Eh |
| Electronic Energy | -4146.34960383 | Eh |
| One Electron Energy | -7372.47978092 | Eh |
| Two Electron Energy | 3226.13017709 | Eh |
| Potential Energy | -2764.22554026 | Eh |
| Kinetic Energy | 1379.22517726 | Eh |
| Virial Ratio | 2.00418727 | |
| Dispersion correction | -0.024808789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.31814 | 35.72518 | -1.59296 |
| y | 15.45350 | -13.65551 | 1.79799 |
| z | 0.81729 | -3.22318 | -2.40588 |
| μ [Debye] | 8.64158 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.000363 | Eh |
| Final Single Point Energy | -1385.02517179 | |
| CPCM Dielectric | -0.03929795 | Eh |
| Nuclear Repulsion | 2761.34924083 | Eh |
| Dispersion correction | -0.024808789 | Eh |
Report data
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