GENERAL INFO
| Title: | picarbutrazox_Z_CONF195_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400968 |
| 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 | C15 | 1.324497 |
| O1 | C11 | 1.458169 |
| O2 | N7 | 1.353483 |
| O2 | C20 | 1.417009 |
| O3 | C15 | 1.210138 |
| N4 | H40 | 1.011242 |
| N4 | C16 | 1.387248 |
| N4 | C15 | 1.364862 |
| N5 | C17 | 1.325032 |
| N5 | C16 | 1.327700 |
| N6 | C30 | 1.445790 |
| N6 | C22 | 1.335564 |
| N6 | N9 | 1.321230 |
| N7 | C18 | 1.273970 |
| N8 | N10 | 1.328892 |
| N8 | C22 | 1.311113 |
| N9 | N10 | 1.275278 |
| C11 | C12 | 1.522105 |
| C11 | C14 | 1.522299 |
| C11 | C13 | 1.522008 |
| C12 | H33 | 1.091430 |
| C12 | H31 | 1.089821 |
| C12 | H32 | 1.091369 |
| C13 | H36 | 1.088048 |
| C13 | H35 | 1.091459 |
| C13 | H34 | 1.090832 |
| C14 | H37 | 1.091453 |
| C14 | H38 | 1.088184 |
| C14 | H39 | 1.090825 |
| C16 | C21 | 1.395488 |
| C17 | C23 | 1.387086 |
| C17 | C20 | 1.504768 |
| C18 | C19 | 1.472304 |
| C18 | C22 | 1.473153 |
| C19 | C26 | 1.394053 |
| C19 | C25 | 1.398529 |
| C20 | H41 | 1.092102 |
| C20 | H42 | 1.092872 |
| C21 | C24 | 1.383129 |
| C21 | H43 | 1.076802 |
| C23 | H44 | 1.081280 |
| C23 | C24 | 1.385908 |
| C24 | H45 | 1.082347 |
| C25 | H46 | 1.081718 |
| C25 | C27 | 1.382510 |
| C26 | C28 | 1.387951 |
| C26 | H47 | 1.081910 |
| C27 | C29 | 1.390542 |
| C27 | H48 | 1.082210 |
| C28 | C29 | 1.385595 |
| C28 | H49 | 1.082133 |
| C29 | H50 | 1.082300 |
| C30 | H52 | 1.085616 |
| C30 | H53 | 1.087062 |
| C30 | H51 | 1.085963 |
Solvation input
| CPCM Dielectric | -0.03999106Eh |
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 | -1385.00138971 | Eh |
| Nuclear Repulsion | 2750.61160587 | Eh |
| Electronic Energy | -4135.61299558 | Eh |
| One Electron Energy | -7350.84828112 | Eh |
| Two Electron Energy | 3215.23528554 | Eh |
| Potential Energy | -2764.22530362 | Eh |
| Kinetic Energy | 1379.22391391 | Eh |
| Virial Ratio | 2.00418893 | |
| Dispersion correction | -0.024881001 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.31564 | 36.61583 | -1.69981 |
| y | 14.33177 | -12.49784 | 1.83394 |
| z | 1.43661 | -3.75266 | -2.31605 |
| μ [Debye] | 8.66331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00138971 | Eh |
| Final Single Point Energy | -1385.02627071 | |
| CPCM Dielectric | -0.03999106 | Eh |
| Nuclear Repulsion | 2750.61160587 | Eh |
| Dispersion correction | -0.024881001 | Eh |
Report data
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