GENERAL INFO
| Title: | picarbutrazox_Z_CONF235_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400950 |
| 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 | 1.459804 |
| O1 | C15 | 1.324551 |
| O2 | C20 | 1.414343 |
| O2 | N7 | 1.352705 |
| O3 | C15 | 1.209814 |
| N4 | H40 | 1.011412 |
| N4 | C16 | 1.387824 |
| N4 | C15 | 1.365517 |
| N5 | C17 | 1.327479 |
| N5 | C16 | 1.325498 |
| N6 | C30 | 1.445716 |
| N6 | C22 | 1.335367 |
| N6 | N9 | 1.321445 |
| N7 | C18 | 1.275232 |
| N8 | N10 | 1.329991 |
| N8 | C22 | 1.310905 |
| N9 | N10 | 1.274687 |
| C11 | C12 | 1.522600 |
| C11 | C13 | 1.521972 |
| C11 | C14 | 1.522030 |
| C12 | H31 | 1.088027 |
| C12 | H33 | 1.090816 |
| C12 | H32 | 1.091514 |
| C13 | H35 | 1.090815 |
| C13 | H34 | 1.091406 |
| C13 | H36 | 1.088122 |
| C14 | H37 | 1.091257 |
| C14 | H39 | 1.091340 |
| C14 | H38 | 1.089841 |
| C16 | C21 | 1.396998 |
| C17 | C23 | 1.385428 |
| C17 | C20 | 1.505241 |
| C18 | C22 | 1.474577 |
| C18 | C19 | 1.472611 |
| C19 | C26 | 1.398553 |
| C19 | C25 | 1.394520 |
| C20 | H42 | 1.094126 |
| C20 | H41 | 1.090870 |
| C21 | C24 | 1.380938 |
| C21 | H43 | 1.076597 |
| C23 | H44 | 1.080002 |
| C23 | C24 | 1.387944 |
| C24 | H45 | 1.082369 |
| C25 | H46 | 1.081455 |
| C25 | C27 | 1.387824 |
| C26 | H47 | 1.081672 |
| C26 | C28 | 1.382721 |
| C27 | H48 | 1.082133 |
| C27 | C29 | 1.385656 |
| C28 | C29 | 1.390497 |
| C28 | H49 | 1.082271 |
| C29 | H50 | 1.082311 |
| C30 | H53 | 1.087582 |
| C30 | H51 | 1.086231 |
| C30 | H52 | 1.086216 |
Solvation input
| CPCM Dielectric | -0.03885921Eh |
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 | -1385.00038350 | Eh |
| Nuclear Repulsion | 2715.37896341 | Eh |
| Electronic Energy | -4100.37934691 | Eh |
| One Electron Energy | -7280.28891232 | Eh |
| Two Electron Energy | 3179.90956541 | Eh |
| Potential Energy | -2764.21280400 | Eh |
| Kinetic Energy | 1379.21242050 | Eh |
| Virial Ratio | 2.00419657 | |
| Dispersion correction | -0.024457099 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.56650 | 35.78372 | -0.78278 |
| y | 7.49888 | -4.35558 | 3.14330 |
| z | 8.45945 | -8.87330 | -0.41385 |
| μ [Debye] | 8.30058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0003835 | Eh |
| Final Single Point Energy | -1385.0248406 | |
| CPCM Dielectric | -0.03885921 | Eh |
| Nuclear Repulsion | 2715.37896341 | Eh |
| Dispersion correction | -0.024457099 | Eh |
Report data
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