GENERAL INFO
| Title: | picarbutrazox_Z_CONF376_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400902 |
| 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 | 1.459048 |
| O1 | C15 | 1.324826 |
| O2 | N7 | 1.353256 |
| O2 | C20 | 1.414754 |
| O3 | C15 | 1.209941 |
| N4 | C16 | 1.387597 |
| N4 | H40 | 1.011245 |
| N4 | C15 | 1.365111 |
| N5 | C17 | 1.325709 |
| N5 | C16 | 1.327359 |
| N6 | N9 | 1.322627 |
| N6 | C22 | 1.335491 |
| N6 | C30 | 1.447100 |
| N7 | C18 | 1.273583 |
| N8 | N10 | 1.327776 |
| N8 | C22 | 1.311510 |
| N9 | N10 | 1.275025 |
| C11 | C14 | 1.522618 |
| C11 | C12 | 1.522258 |
| C11 | C13 | 1.522162 |
| C12 | H31 | 1.091406 |
| C12 | H32 | 1.089806 |
| C12 | H33 | 1.091417 |
| C13 | H35 | 1.090565 |
| C13 | H34 | 1.087986 |
| C13 | H36 | 1.091311 |
| C14 | H38 | 1.087968 |
| C14 | H39 | 1.090551 |
| C14 | H37 | 1.091338 |
| C16 | C21 | 1.395530 |
| C17 | C23 | 1.387078 |
| C17 | C20 | 1.505611 |
| C18 | C19 | 1.471165 |
| C18 | C22 | 1.473638 |
| C19 | C26 | 1.396876 |
| C19 | C25 | 1.394582 |
| C20 | H42 | 1.093157 |
| C20 | H41 | 1.092415 |
| C21 | C24 | 1.382667 |
| C21 | H43 | 1.076823 |
| C23 | C24 | 1.386236 |
| C23 | H44 | 1.081363 |
| C24 | H45 | 1.082380 |
| C25 | C27 | 1.387072 |
| C25 | H46 | 1.083190 |
| C26 | H47 | 1.082033 |
| C26 | C28 | 1.383812 |
| C27 | C29 | 1.386906 |
| C27 | H48 | 1.082130 |
| C28 | C29 | 1.389785 |
| C28 | H49 | 1.082261 |
| C29 | H50 | 1.082262 |
| C30 | H51 | 1.087698 |
| C30 | H53 | 1.086965 |
| C30 | H52 | 1.085674 |
Solvation input
| CPCM Dielectric | -0.03971233Eh |
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 | -1384.99972849 | Eh |
| Nuclear Repulsion | 2740.27609563 | Eh |
| Electronic Energy | -4125.27582411 | Eh |
| One Electron Energy | -7330.70303741 | Eh |
| Two Electron Energy | 3205.42721330 | Eh |
| Potential Energy | -2764.21468568 | Eh |
| Kinetic Energy | 1379.21495720 | Eh |
| Virial Ratio | 2.00419425 | |
| Dispersion correction | -0.025023365 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.45154 | 33.87114 | 0.41960 |
| y | 15.37772 | -12.81549 | 2.56224 |
| z | -0.00778 | -2.01095 | -2.01873 |
| μ [Debye] | 8.35954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99972849 | Eh |
| Final Single Point Energy | -1385.02475185 | |
| CPCM Dielectric | -0.03971233 | Eh |
| Nuclear Repulsion | 2740.27609563 | Eh |
| Dispersion correction | -0.025023365 | Eh |
Report data
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