GENERAL INFO
| Title: | picarbutrazox_Z_CONF305_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400923 |
| 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 | 1.459590 |
| O1 | C15 | 1.324234 |
| O2 | N7 | 1.349166 |
| O2 | C20 | 1.426689 |
| O3 | C15 | 1.210102 |
| N4 | H40 | 1.011459 |
| N4 | C15 | 1.365380 |
| N4 | C16 | 1.387809 |
| N5 | C17 | 1.327107 |
| N5 | C16 | 1.327891 |
| N6 | C22 | 1.335174 |
| N6 | N9 | 1.321566 |
| N6 | C30 | 1.445615 |
| N7 | C18 | 1.274164 |
| N8 | C22 | 1.310535 |
| N8 | N10 | 1.330565 |
| N9 | N10 | 1.274627 |
| C11 | C14 | 1.522225 |
| C11 | C12 | 1.522214 |
| C11 | C13 | 1.521836 |
| C12 | H32 | 1.091299 |
| C12 | H31 | 1.091338 |
| C12 | H33 | 1.089845 |
| C13 | H36 | 1.090893 |
| C13 | H34 | 1.091463 |
| C13 | H35 | 1.088076 |
| C14 | H37 | 1.091474 |
| C14 | H38 | 1.088026 |
| C14 | H39 | 1.090852 |
| C16 | C21 | 1.396926 |
| C17 | C23 | 1.386752 |
| C17 | C20 | 1.502172 |
| C18 | C19 | 1.472631 |
| C18 | C22 | 1.474984 |
| C19 | C25 | 1.393949 |
| C19 | C26 | 1.398602 |
| C20 | H42 | 1.091251 |
| C20 | H41 | 1.090070 |
| C21 | C24 | 1.382397 |
| C21 | H43 | 1.076868 |
| C23 | H44 | 1.081970 |
| C23 | C24 | 1.386101 |
| C24 | H45 | 1.082269 |
| C25 | C27 | 1.388164 |
| C25 | H46 | 1.081827 |
| C26 | C28 | 1.382807 |
| C26 | H47 | 1.081986 |
| C27 | H48 | 1.082239 |
| C27 | C29 | 1.385588 |
| C28 | C29 | 1.390564 |
| C28 | H49 | 1.082286 |
| C29 | H50 | 1.082281 |
| C30 | H52 | 1.086810 |
| C30 | H51 | 1.085782 |
| C30 | H53 | 1.087842 |
Solvation input
| CPCM Dielectric | -0.04083366Eh |
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 | -1384.99928072 | Eh |
| Nuclear Repulsion | 2800.26429676 | Eh |
| Electronic Energy | -4185.26357747 | Eh |
| One Electron Energy | -7449.60568472 | Eh |
| Two Electron Energy | 3264.34210725 | Eh |
| Potential Energy | -2764.21562265 | Eh |
| Kinetic Energy | 1379.21634193 | Eh |
| Virial Ratio | 2.00419292 | |
| Dispersion correction | -0.025429067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.11205 | 35.90983 | -3.20222 |
| y | 15.40927 | -14.25919 | 1.15009 |
| z | 5.18555 | -4.51132 | 0.67423 |
| μ [Debye] | 8.81659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99928072 | Eh |
| Final Single Point Energy | -1385.02470978 | |
| CPCM Dielectric | -0.04083366 | Eh |
| Nuclear Repulsion | 2800.26429676 | Eh |
| Dispersion correction | -0.025429067 | Eh |
Report data
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