GENERAL INFO
| Title: | picarbutrazox_Z_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400867 |
| 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 | 1.458877 |
| O1 | C15 | 1.324061 |
| O2 | C20 | 1.422145 |
| O2 | N7 | 1.350346 |
| O3 | C15 | 1.209749 |
| N4 | C15 | 1.365238 |
| N4 | H40 | 1.011444 |
| N4 | C16 | 1.386958 |
| N5 | C16 | 1.324158 |
| N5 | C17 | 1.327678 |
| N6 | C30 | 1.446604 |
| N6 | C22 | 1.335703 |
| N6 | N9 | 1.321312 |
| N7 | C18 | 1.273787 |
| N8 | C22 | 1.310942 |
| N8 | N10 | 1.329664 |
| N9 | N10 | 1.274412 |
| C11 | C13 | 1.522364 |
| C11 | C12 | 1.522044 |
| C11 | C14 | 1.521648 |
| C12 | H32 | 1.089685 |
| C12 | H33 | 1.091428 |
| C12 | H31 | 1.091361 |
| C13 | H36 | 1.087939 |
| C13 | H34 | 1.090707 |
| C13 | H35 | 1.091402 |
| C14 | H39 | 1.090864 |
| C14 | H37 | 1.091443 |
| C14 | H38 | 1.088224 |
| C16 | C21 | 1.398884 |
| C17 | C20 | 1.501879 |
| C17 | C23 | 1.383201 |
| C18 | C19 | 1.473826 |
| C18 | C22 | 1.474665 |
| C19 | C26 | 1.394055 |
| C19 | C25 | 1.398703 |
| C20 | H42 | 1.092402 |
| C20 | H41 | 1.090811 |
| C21 | C24 | 1.381041 |
| C21 | H43 | 1.077090 |
| C23 | H44 | 1.081453 |
| C23 | C24 | 1.388883 |
| C24 | H45 | 1.082283 |
| C25 | C27 | 1.382774 |
| C25 | H46 | 1.081816 |
| C26 | H47 | 1.081513 |
| C26 | C28 | 1.388104 |
| C27 | H48 | 1.082317 |
| C27 | C29 | 1.390365 |
| C28 | H49 | 1.082142 |
| C28 | C29 | 1.385515 |
| C29 | H50 | 1.082303 |
| C30 | H51 | 1.086448 |
| C30 | H53 | 1.086149 |
| C30 | H52 | 1.087225 |
Solvation input
| CPCM Dielectric | -0.03939457Eh |
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 | -1385.00028707 | Eh |
| Nuclear Repulsion | 2842.16817986 | Eh |
| Electronic Energy | -4227.16846694 | Eh |
| One Electron Energy | -7533.34269927 | Eh |
| Two Electron Energy | 3306.17423233 | Eh |
| Potential Energy | -2764.23684745 | Eh |
| Kinetic Energy | 1379.23656038 | Eh |
| Virial Ratio | 2.00417893 | |
| Dispersion correction | -0.026261923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.92041 | 31.77096 | -2.14945 |
| y | 3.47675 | -4.22624 | -0.74949 |
| z | -11.36612 | 9.28229 | -2.08383 |
| μ [Debye] | 7.84433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00028707 | Eh |
| Final Single Point Energy | -1385.02654899 | |
| CPCM Dielectric | -0.03939457 | Eh |
| Nuclear Repulsion | 2842.16817986 | Eh |
| Dispersion correction | -0.026261923 | Eh |
Report data
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