GENERAL INFO
| Title: | metyltetraprole_CONF129_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/230683 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17ClN6O2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C28 | 1.731869 |
| O2 | C13 | 1.424597 |
| O2 | C19 | 1.331209 |
| O3 | C18 | 1.214684 |
| N4 | C11 | 1.413113 |
| N4 | C18 | 1.371466 |
| N4 | N7 | 1.340347 |
| N5 | C20 | 1.402022 |
| N5 | C22 | 1.353936 |
| N5 | N8 | 1.345864 |
| N6 | C23 | 1.440363 |
| N6 | C18 | 1.364381 |
| N6 | N9 | 1.335860 |
| N7 | N9 | 1.252193 |
| N8 | C19 | 1.308238 |
| C10 | C13 | 1.503099 |
| C10 | C12 | 1.400699 |
| C10 | C11 | 1.397372 |
| C11 | C14 | 1.385816 |
| C12 | C17 | 1.501854 |
| C12 | C15 | 1.393046 |
| C13 | H30 | 1.093858 |
| C13 | H29 | 1.090791 |
| C14 | C16 | 1.383077 |
| C14 | H31 | 1.081995 |
| C15 | C16 | 1.384421 |
| C15 | H32 | 1.082990 |
| C16 | H33 | 1.081906 |
| C17 | H36 | 1.091758 |
| C17 | H34 | 1.091124 |
| C17 | H35 | 1.088919 |
| C19 | C21 | 1.411332 |
| C20 | C25 | 1.392316 |
| C20 | C24 | 1.392072 |
| C21 | C22 | 1.366264 |
| C21 | H37 | 1.077266 |
| C22 | H38 | 1.076958 |
| C23 | H39 | 1.088170 |
| C23 | H41 | 1.087615 |
| C23 | H40 | 1.086411 |
| C24 | C26 | 1.384166 |
| C24 | H42 | 1.081058 |
| C25 | C27 | 1.384652 |
| C25 | H43 | 1.080237 |
| C26 | C28 | 1.385311 |
| C26 | H44 | 1.081556 |
| C27 | C28 | 1.384821 |
| C27 | H45 | 1.081711 |
Solvation input
| CPCM Dielectric | -0.03650853Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1673.49718498 | Eh |
| Nuclear Repulsion | 2649.00525515 | Eh |
| Electronic Energy | -4322.50244013 | Eh |
| One Electron Energy | -7551.75215458 | Eh |
| Two Electron Energy | 3229.24971445 | Eh |
| Potential Energy | -3341.32902711 | Eh |
| Kinetic Energy | 1667.83184212 | Eh |
| Virial Ratio | 2.00339683 | |
| Dispersion correction | -0.022877179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.91455 | 19.81786 | -0.09669 |
| y | 11.80247 | -12.17380 | -0.37132 |
| z | -5.40868 | 5.23168 | -0.17700 |
| μ [Debye] | 1.07406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1673.49718498 | Eh |
| CPCM Dielectric | -0.03650853 | Eh |
| Nuclear Repulsion | 2649.00525515 | Eh |
| Dispersion correction | -0.022877179 | Eh |
Report data
This HTML file
