GENERAL INFO
| Title: | picarbutrazox_Z_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400972 |
| 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 | 1.458771 |
| O1 | C15 | 1.324731 |
| O2 | C20 | 1.414643 |
| O2 | N7 | 1.354131 |
| O3 | C15 | 1.209761 |
| N4 | H40 | 1.011226 |
| N4 | C15 | 1.364685 |
| N4 | C16 | 1.387492 |
| N5 | C17 | 1.325605 |
| N5 | C16 | 1.326597 |
| N6 | C30 | 1.445743 |
| N6 | N9 | 1.321540 |
| N6 | C22 | 1.334867 |
| N7 | C18 | 1.273838 |
| N8 | N10 | 1.330095 |
| N8 | C22 | 1.310607 |
| N9 | N10 | 1.274475 |
| C11 | C13 | 1.522036 |
| C11 | C14 | 1.522133 |
| C11 | C12 | 1.522280 |
| C12 | H32 | 1.090718 |
| C12 | H31 | 1.091349 |
| C12 | H33 | 1.088119 |
| C13 | H34 | 1.088232 |
| C13 | H36 | 1.090700 |
| C13 | H35 | 1.091474 |
| C14 | H39 | 1.091360 |
| C14 | H37 | 1.089917 |
| C14 | H38 | 1.091396 |
| C16 | C21 | 1.396307 |
| C17 | C23 | 1.386293 |
| C17 | C20 | 1.504466 |
| C18 | C19 | 1.472340 |
| C18 | C22 | 1.474280 |
| C19 | C26 | 1.394203 |
| C19 | C25 | 1.398582 |
| C20 | H42 | 1.093169 |
| C20 | H41 | 1.092189 |
| C21 | C24 | 1.382380 |
| C21 | H43 | 1.076760 |
| C23 | C24 | 1.386902 |
| C23 | H44 | 1.080935 |
| C24 | H45 | 1.082405 |
| C25 | H46 | 1.081796 |
| C25 | C27 | 1.382518 |
| C26 | H47 | 1.081601 |
| C26 | C28 | 1.387788 |
| C27 | H48 | 1.082302 |
| C27 | C29 | 1.390451 |
| C28 | H49 | 1.082129 |
| C28 | C29 | 1.385498 |
| C29 | H50 | 1.082243 |
| C30 | H52 | 1.086883 |
| C30 | H53 | 1.088227 |
| C30 | H51 | 1.087369 |
Solvation input
| CPCM Dielectric | -0.03887434Eh |
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 | -1385.00106179 | Eh |
| Nuclear Repulsion | 2737.88677712 | Eh |
| Electronic Energy | -4122.88783890 | Eh |
| One Electron Energy | -7325.43450467 | Eh |
| Two Electron Energy | 3202.54666577 | Eh |
| Potential Energy | -2764.22635368 | Eh |
| Kinetic Energy | 1379.22529190 | Eh |
| Virial Ratio | 2.00418769 | |
| Dispersion correction | -0.024681736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.77132 | 36.51409 | -1.25723 |
| y | 13.93393 | -11.56524 | 2.36870 |
| z | 2.41665 | -4.50448 | -2.08783 |
| μ [Debye] | 8.63852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00106179 | Eh |
| Final Single Point Energy | -1385.02574352 | |
| CPCM Dielectric | -0.03887434 | Eh |
| Nuclear Repulsion | 2737.88677712 | Eh |
| Dispersion correction | -0.024681736 | Eh |
Report data
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