GENERAL INFO
| Title: | metyltetraprole_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/230616 |
| 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 | 1.731606 |
| O2 | C13 | 1.430441 |
| O2 | C19 | 1.332689 |
| O3 | C18 | 1.215535 |
| N4 | C11 | 1.416447 |
| N4 | C18 | 1.371076 |
| N4 | N7 | 1.342820 |
| N5 | C20 | 1.401286 |
| N5 | C22 | 1.353816 |
| N5 | N8 | 1.345073 |
| N6 | C23 | 1.440226 |
| N6 | C18 | 1.364594 |
| N6 | N9 | 1.334563 |
| N7 | N9 | 1.252190 |
| N8 | C19 | 1.308549 |
| C10 | C13 | 1.504250 |
| C10 | C12 | 1.399946 |
| C10 | C11 | 1.395348 |
| C11 | C14 | 1.384629 |
| C12 | C17 | 1.501682 |
| C12 | C15 | 1.393622 |
| C13 | H29 | 1.090722 |
| C13 | H30 | 1.089184 |
| C14 | C16 | 1.383689 |
| C14 | H31 | 1.082309 |
| C15 | C16 | 1.384886 |
| C15 | H32 | 1.083077 |
| C16 | H33 | 1.081863 |
| C17 | H36 | 1.091558 |
| C17 | H35 | 1.090862 |
| C17 | H34 | 1.088928 |
| C19 | C21 | 1.411604 |
| C20 | C25 | 1.392411 |
| C20 | C24 | 1.391727 |
| C21 | C22 | 1.366637 |
| C21 | H37 | 1.077114 |
| C22 | H38 | 1.077283 |
| C23 | H41 | 1.088792 |
| C23 | H39 | 1.087232 |
| C23 | H40 | 1.085910 |
| C24 | C26 | 1.384628 |
| C24 | H42 | 1.081509 |
| C25 | C27 | 1.384101 |
| C25 | H43 | 1.080476 |
| C26 | C28 | 1.385326 |
| C26 | H44 | 1.081595 |
| C27 | C28 | 1.385580 |
| C27 | H45 | 1.081689 |
Solvation input
| CPCM Dielectric | -0.03541962Eh |
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 | -1673.49530604 | Eh |
| Nuclear Repulsion | 2780.54375775 | Eh |
| Electronic Energy | -4454.03906379 | Eh |
| One Electron Energy | -7814.86911385 | Eh |
| Two Electron Energy | 3360.83005005 | Eh |
| Potential Energy | -3341.33347910 | Eh |
| Kinetic Energy | 1667.83817306 | Eh |
| Virial Ratio | 2.00339190 | |
| Dispersion correction | -0.027833003 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.06509 | 14.68806 | -0.37703 |
| y | 16.71437 | -16.81842 | -0.10405 |
| z | 6.26608 | -5.46545 | 0.80063 |
| μ [Debye] | 2.26489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1673.49530604 | Eh |
| CPCM Dielectric | -0.03541962 | Eh |
| Nuclear Repulsion | 2780.54375775 | Eh |
| Dispersion correction | -0.027833003 | Eh |
Report data
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