GENERAL INFO
| Title: | picarbutrazox_Z_CONF329_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400919 |
| 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 | 1.459171 |
| O1 | C15 | 1.324174 |
| O2 | N7 | 1.350707 |
| O2 | C20 | 1.426153 |
| O3 | C15 | 1.209888 |
| N4 | H40 | 1.011400 |
| N4 | C16 | 1.387134 |
| N4 | C15 | 1.365802 |
| N5 | C16 | 1.328463 |
| N5 | C17 | 1.326605 |
| N6 | N9 | 1.321898 |
| N6 | C30 | 1.445700 |
| N6 | C22 | 1.334891 |
| N7 | C18 | 1.274442 |
| N8 | C22 | 1.310355 |
| N8 | N10 | 1.330713 |
| N9 | N10 | 1.274588 |
| C11 | C14 | 1.522131 |
| C11 | C13 | 1.522173 |
| C11 | C12 | 1.521921 |
| C12 | H33 | 1.091353 |
| C12 | H31 | 1.091392 |
| C12 | H32 | 1.089883 |
| C13 | H36 | 1.090773 |
| C13 | H35 | 1.088027 |
| C13 | H34 | 1.091238 |
| C14 | H39 | 1.090830 |
| C14 | H37 | 1.091339 |
| C14 | H38 | 1.088112 |
| C16 | C21 | 1.396813 |
| C17 | C23 | 1.387227 |
| C17 | C20 | 1.502892 |
| C18 | C19 | 1.472067 |
| C18 | C22 | 1.474749 |
| C19 | C25 | 1.394428 |
| C19 | C26 | 1.398292 |
| C20 | H41 | 1.090946 |
| C20 | H42 | 1.090400 |
| C21 | H43 | 1.076943 |
| C21 | C24 | 1.382463 |
| C23 | H44 | 1.081908 |
| C23 | C24 | 1.385805 |
| C24 | H45 | 1.082292 |
| C25 | C27 | 1.387681 |
| C25 | H46 | 1.081900 |
| C26 | C28 | 1.382822 |
| C26 | H47 | 1.081887 |
| C27 | C29 | 1.385688 |
| C27 | H48 | 1.082122 |
| C28 | C29 | 1.390446 |
| C28 | H49 | 1.082284 |
| C29 | H50 | 1.082270 |
| C30 | H53 | 1.085625 |
| C30 | H51 | 1.087847 |
| C30 | H52 | 1.086548 |
Solvation input
| CPCM Dielectric | -0.04045847Eh |
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 | -1384.99895789 | Eh |
| Nuclear Repulsion | 2793.08713152 | Eh |
| Electronic Energy | -4178.08608941 | Eh |
| One Electron Energy | -7435.18267751 | Eh |
| Two Electron Energy | 3257.09658810 | Eh |
| Potential Energy | -2764.21787929 | Eh |
| Kinetic Energy | 1379.21892140 | Eh |
| Virial Ratio | 2.00419080 | |
| Dispersion correction | -0.025437951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.44360 | 35.31851 | -3.12509 |
| y | 14.91428 | -13.49573 | 1.41855 |
| z | 10.71895 | -9.89345 | 0.82550 |
| μ [Debye] | 8.97220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99895789 | Eh |
| Final Single Point Energy | -1385.02439584 | |
| CPCM Dielectric | -0.04045847 | Eh |
| Nuclear Repulsion | 2793.08713152 | Eh |
| Dispersion correction | -0.025437951 | Eh |
Report data
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