GENERAL INFO
| Title: | picarbutrazox_Z_CONF334_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400917 |
| 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 | 1.458644 |
| O1 | C15 | 1.324245 |
| O2 | N7 | 1.350361 |
| O2 | C20 | 1.425334 |
| O3 | C15 | 1.209953 |
| N4 | H40 | 1.011326 |
| N4 | C16 | 1.387209 |
| N4 | C15 | 1.365740 |
| N5 | C16 | 1.328657 |
| N5 | C17 | 1.325883 |
| N6 | N9 | 1.321329 |
| N6 | C30 | 1.445332 |
| N6 | C22 | 1.334656 |
| N7 | C18 | 1.274301 |
| N8 | C22 | 1.309825 |
| N8 | N10 | 1.331007 |
| N9 | N10 | 1.274701 |
| C11 | C13 | 1.521964 |
| C11 | C12 | 1.521724 |
| C11 | C14 | 1.522148 |
| C12 | H32 | 1.089677 |
| C12 | H33 | 1.087108 |
| C12 | H31 | 1.090259 |
| C13 | H36 | 1.090070 |
| C13 | H35 | 1.090644 |
| C13 | H34 | 1.087250 |
| C14 | H38 | 1.091251 |
| C14 | H39 | 1.091393 |
| C14 | H37 | 1.089787 |
| C16 | C21 | 1.396110 |
| C17 | C23 | 1.387434 |
| C17 | C20 | 1.503138 |
| C18 | C19 | 1.470902 |
| C18 | C22 | 1.474977 |
| C19 | C25 | 1.394000 |
| C19 | C26 | 1.398435 |
| C20 | H41 | 1.090902 |
| C20 | H42 | 1.090545 |
| C21 | H43 | 1.076944 |
| C21 | C24 | 1.383029 |
| C23 | H44 | 1.081992 |
| C23 | C24 | 1.385316 |
| C24 | H45 | 1.082261 |
| C25 | C27 | 1.387660 |
| C25 | H46 | 1.081901 |
| C26 | C28 | 1.382278 |
| C26 | H47 | 1.081565 |
| C27 | C29 | 1.385225 |
| C27 | H48 | 1.081904 |
| C28 | C29 | 1.390445 |
| C28 | H49 | 1.082143 |
| C29 | H50 | 1.081988 |
| C30 | H51 | 1.085713 |
| C30 | H52 | 1.087876 |
| C30 | H53 | 1.086444 |
Solvation input
| CPCM Dielectric | -0.04093885Eh |
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 | -1384.99876017 | Eh |
| Nuclear Repulsion | 2786.55591312 | Eh |
| Electronic Energy | -4171.55467329 | Eh |
| One Electron Energy | -7422.10643999 | Eh |
| Two Electron Energy | 3250.55176670 | Eh |
| Potential Energy | -2764.23715559 | Eh |
| Kinetic Energy | 1379.23839542 | Eh |
| Virial Ratio | 2.00417648 | |
| Dispersion correction | -0.025462791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.78700 | 35.72933 | -3.05767 |
| y | 15.32668 | -13.68890 | 1.63778 |
| z | 9.97769 | -9.34685 | 0.63084 |
| μ [Debye] | 8.96128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99876017 | Eh |
| Final Single Point Energy | -1385.02422296 | |
| CPCM Dielectric | -0.04093885 | Eh |
| Nuclear Repulsion | 2786.55591312 | Eh |
| Dispersion correction | -0.025462791 | Eh |
Report data
This HTML file
