GENERAL INFO
| Title: | picarbutrazox_Z_CONF220_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400955 |
| 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 | 1.324439 |
| O1 | C11 | 1.458473 |
| O2 | C20 | 1.412693 |
| O2 | N7 | 1.354146 |
| O3 | C15 | 1.209767 |
| N4 | C15 | 1.365079 |
| N4 | H40 | 1.011254 |
| N4 | C16 | 1.387534 |
| N5 | C17 | 1.327016 |
| N5 | C16 | 1.325143 |
| N6 | N9 | 1.322133 |
| N6 | C30 | 1.446069 |
| N6 | C22 | 1.334685 |
| N7 | C18 | 1.274573 |
| N8 | N10 | 1.330470 |
| N8 | C22 | 1.310870 |
| N9 | N10 | 1.274120 |
| C11 | C14 | 1.522055 |
| C11 | C12 | 1.522350 |
| C11 | C13 | 1.522012 |
| C12 | H31 | 1.091345 |
| C12 | H32 | 1.089829 |
| C12 | H33 | 1.091312 |
| C13 | H36 | 1.090847 |
| C13 | H34 | 1.091452 |
| C13 | H35 | 1.087935 |
| C14 | H38 | 1.090887 |
| C14 | H39 | 1.091495 |
| C14 | H37 | 1.088163 |
| C16 | C21 | 1.397207 |
| C17 | C23 | 1.385197 |
| C17 | C20 | 1.504581 |
| C18 | C19 | 1.471794 |
| C18 | C22 | 1.474787 |
| C19 | C25 | 1.398438 |
| C19 | C26 | 1.394371 |
| C20 | H42 | 1.093542 |
| C20 | H41 | 1.091963 |
| C21 | C24 | 1.381283 |
| C21 | H43 | 1.076801 |
| C23 | H44 | 1.080632 |
| C23 | C24 | 1.388474 |
| C24 | H45 | 1.082398 |
| C25 | C27 | 1.383041 |
| C25 | H46 | 1.081795 |
| C26 | C28 | 1.387754 |
| C26 | H47 | 1.081707 |
| C27 | C29 | 1.390353 |
| C27 | H48 | 1.082257 |
| C28 | H49 | 1.082167 |
| C28 | C29 | 1.385800 |
| C29 | H50 | 1.082280 |
| C30 | H51 | 1.086241 |
| C30 | H53 | 1.087391 |
| C30 | H52 | 1.085854 |
Solvation input
| CPCM Dielectric | -0.03876183Eh |
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 | -1385.00078062 | Eh |
| Nuclear Repulsion | 2723.74141072 | Eh |
| Electronic Energy | -4108.74219134 | Eh |
| One Electron Energy | -7297.08962089 | Eh |
| Two Electron Energy | 3188.34742954 | Eh |
| Potential Energy | -2764.21775724 | Eh |
| Kinetic Energy | 1379.21697662 | Eh |
| Virial Ratio | 2.00419354 | |
| Dispersion correction | -0.024617026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.35723 | 36.49539 | -0.86184 |
| y | 11.11556 | -8.74882 | 2.36674 |
| z | 1.48675 | -3.67840 | -2.19165 |
| μ [Debye] | 8.48655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00078062 | Eh |
| Final Single Point Energy | -1385.02539765 | |
| CPCM Dielectric | -0.03876183 | Eh |
| Nuclear Repulsion | 2723.74141072 | Eh |
| Dispersion correction | -0.024617026 | Eh |
Report data
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