GENERAL INFO
| Title: | picarbutrazox_E_CONF244_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401369 |
| 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 | 1.458127 |
| O1 | C15 | 1.325637 |
| O2 | N7 | 1.351865 |
| O2 | C20 | 1.411143 |
| O3 | C15 | 1.210146 |
| N4 | C16 | 1.387142 |
| N4 | C15 | 1.363215 |
| N4 | H40 | 1.012068 |
| N5 | C16 | 1.326888 |
| N5 | C17 | 1.320729 |
| N6 | C30 | 1.447298 |
| N6 | N9 | 1.322355 |
| N6 | C22 | 1.341024 |
| N7 | C18 | 1.274669 |
| N8 | N10 | 1.324787 |
| N8 | C22 | 1.314317 |
| N9 | N10 | 1.275301 |
| C11 | C12 | 1.522282 |
| C11 | C13 | 1.521814 |
| C11 | C14 | 1.523215 |
| C12 | H32 | 1.090996 |
| C12 | H33 | 1.088092 |
| C12 | H31 | 1.091553 |
| C13 | H35 | 1.088681 |
| C13 | H34 | 1.091303 |
| C13 | H36 | 1.091641 |
| C14 | H38 | 1.090080 |
| C14 | H39 | 1.091566 |
| C14 | H37 | 1.091439 |
| C16 | C21 | 1.394008 |
| C17 | C20 | 1.509091 |
| C17 | C23 | 1.387682 |
| C18 | C22 | 1.459800 |
| C18 | C19 | 1.480310 |
| C19 | C25 | 1.390660 |
| C19 | C26 | 1.393725 |
| C20 | H42 | 1.094200 |
| C20 | H41 | 1.092276 |
| C21 | C24 | 1.385385 |
| C21 | H43 | 1.077472 |
| C23 | H44 | 1.082179 |
| C23 | C24 | 1.385710 |
| C24 | H45 | 1.082442 |
| C25 | H46 | 1.082289 |
| C25 | C27 | 1.388073 |
| C26 | C28 | 1.385951 |
| C26 | H47 | 1.083056 |
| C27 | C29 | 1.387640 |
| C27 | H48 | 1.082327 |
| C28 | H49 | 1.082550 |
| C28 | C29 | 1.388985 |
| C29 | H50 | 1.082510 |
| C30 | H51 | 1.085637 |
| C30 | H53 | 1.086546 |
| C30 | H52 | 1.086263 |
Solvation input
| CPCM Dielectric | -0.04160561Eh |
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 | -1384.99780161 | Eh |
| Nuclear Repulsion | 2949.45240551 | Eh |
| Electronic Energy | -4334.45020711 | Eh |
| One Electron Energy | -7748.98018184 | Eh |
| Two Electron Energy | 3414.52997473 | Eh |
| Potential Energy | -2764.22345327 | Eh |
| Kinetic Energy | 1379.22565167 | Eh |
| Virial Ratio | 2.00418507 | |
| Dispersion correction | -0.028209149 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.95827 | 24.23888 | 1.28061 |
| y | 11.57565 | -10.14832 | 1.42733 |
| z | -10.10807 | 8.24301 | -1.86505 |
| μ [Debye] | 6.79933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99780161 | Eh |
| Final Single Point Energy | -1385.02601075 | |
| CPCM Dielectric | -0.04160561 | Eh |
| Nuclear Repulsion | 2949.45240551 | Eh |
| Dispersion correction | -0.028209149 | Eh |
Report data
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