GENERAL INFO
| Title: | picarbutrazox_Z_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401006 |
| 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 | 1.459500 |
| O1 | C15 | 1.324071 |
| O2 | N7 | 1.349072 |
| O2 | C20 | 1.428086 |
| O3 | C15 | 1.209997 |
| N4 | C16 | 1.387394 |
| N4 | H40 | 1.011300 |
| N4 | C15 | 1.365474 |
| N5 | C17 | 1.327768 |
| N5 | C16 | 1.327532 |
| N6 | C22 | 1.336906 |
| N6 | C30 | 1.446636 |
| N6 | N9 | 1.321338 |
| N7 | C18 | 1.274605 |
| N8 | C22 | 1.311550 |
| N8 | N10 | 1.328540 |
| N9 | N10 | 1.274175 |
| C11 | C13 | 1.522199 |
| C11 | C14 | 1.522040 |
| C11 | C12 | 1.522182 |
| C12 | H33 | 1.088087 |
| C12 | H32 | 1.090783 |
| C12 | H31 | 1.091351 |
| C13 | H34 | 1.088099 |
| C13 | H36 | 1.090715 |
| C13 | H35 | 1.091467 |
| C14 | H38 | 1.091444 |
| C14 | H37 | 1.089779 |
| C14 | H39 | 1.091399 |
| C16 | C21 | 1.396689 |
| C17 | C23 | 1.386995 |
| C17 | C20 | 1.503615 |
| C18 | C22 | 1.473922 |
| C18 | C19 | 1.476201 |
| C19 | C25 | 1.399230 |
| C19 | C26 | 1.394221 |
| C20 | H42 | 1.088951 |
| C20 | H41 | 1.092237 |
| C21 | C24 | 1.382055 |
| C21 | H43 | 1.076957 |
| C23 | H44 | 1.080941 |
| C23 | C24 | 1.386683 |
| C24 | H45 | 1.082306 |
| C25 | C27 | 1.382464 |
| C25 | H46 | 1.081513 |
| C26 | C28 | 1.388460 |
| C26 | H47 | 1.081098 |
| C27 | H48 | 1.082372 |
| C27 | C29 | 1.390109 |
| C28 | C29 | 1.385548 |
| C28 | H49 | 1.082187 |
| C29 | H50 | 1.082341 |
| C30 | H52 | 1.086262 |
| C30 | H53 | 1.086063 |
| C30 | H51 | 1.087271 |
Solvation input
| CPCM Dielectric | -0.03775800Eh |
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 | -1384.99858175 | Eh |
| Nuclear Repulsion | 2791.43926008 | Eh |
| Electronic Energy | -4176.43784183 | Eh |
| One Electron Energy | -7431.60766873 | Eh |
| Two Electron Energy | 3255.16982690 | Eh |
| Potential Energy | -2764.21792359 | Eh |
| Kinetic Energy | 1379.21934184 | Eh |
| Virial Ratio | 2.00419023 | |
| Dispersion correction | -0.026267542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.24927 | 34.35582 | -1.89345 |
| y | -0.25601 | -0.32527 | -0.58128 |
| z | 13.22934 | -10.70682 | 2.52252 |
| μ [Debye] | 8.15207 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99858175 | Eh |
| Final Single Point Energy | -1385.02484929 | |
| CPCM Dielectric | -0.037758 | Eh |
| Nuclear Repulsion | 2791.43926008 | Eh |
| Dispersion correction | -0.026267542 | Eh |
Report data
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