GENERAL INFO
| Title: | metyltetraprole_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/230694 |
| 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 | 1.731693 |
| O2 | C13 | 1.426039 |
| O2 | C19 | 1.331337 |
| O3 | C18 | 1.214348 |
| N4 | C11 | 1.413866 |
| N4 | C18 | 1.372260 |
| N4 | N7 | 1.341236 |
| N5 | C20 | 1.401713 |
| N5 | C22 | 1.354032 |
| N5 | N8 | 1.345673 |
| N6 | C23 | 1.440081 |
| N6 | C18 | 1.365110 |
| N6 | N9 | 1.336031 |
| N7 | N9 | 1.251971 |
| N8 | C19 | 1.307803 |
| C10 | C13 | 1.503751 |
| C10 | C12 | 1.399797 |
| C10 | C11 | 1.397884 |
| C11 | C14 | 1.385040 |
| C12 | C17 | 1.502045 |
| C12 | C15 | 1.393365 |
| C13 | H30 | 1.092992 |
| C13 | H29 | 1.090701 |
| C14 | C16 | 1.383805 |
| C14 | H31 | 1.082083 |
| C15 | C16 | 1.384539 |
| C15 | H32 | 1.083103 |
| C16 | H33 | 1.081862 |
| C17 | H34 | 1.091582 |
| C17 | H35 | 1.091090 |
| C17 | H36 | 1.089027 |
| C19 | C21 | 1.411556 |
| C20 | C25 | 1.392375 |
| C20 | C24 | 1.392253 |
| C21 | C22 | 1.366472 |
| C21 | H37 | 1.077300 |
| C22 | H38 | 1.077004 |
| C23 | H40 | 1.088316 |
| C23 | H39 | 1.087880 |
| C23 | H41 | 1.086406 |
| C24 | C26 | 1.383996 |
| C24 | H42 | 1.081098 |
| C25 | C27 | 1.384405 |
| C25 | H43 | 1.080217 |
| C26 | C28 | 1.385333 |
| C26 | H44 | 1.081503 |
| C27 | C28 | 1.384848 |
| C27 | H45 | 1.081709 |
Solvation input
| CPCM Dielectric | -0.03667009Eh |
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 | -1673.49681089 | Eh |
| Nuclear Repulsion | 2670.79284994 | Eh |
| Electronic Energy | -4344.28966083 | Eh |
| One Electron Energy | -7595.32917637 | Eh |
| Two Electron Energy | 3251.03951554 | Eh |
| Potential Energy | -3341.32594942 | Eh |
| Kinetic Energy | 1667.82913853 | Eh |
| Virial Ratio | 2.00339823 | |
| Dispersion correction | -0.023670825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.82365 | 19.70453 | -0.11912 |
| y | 12.01670 | -12.34508 | -0.32838 |
| z | -6.30074 | 6.05949 | -0.24125 |
| μ [Debye] | 1.07907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1673.49681089 | Eh |
| CPCM Dielectric | -0.03667009 | Eh |
| Nuclear Repulsion | 2670.79284994 | Eh |
| Dispersion correction | -0.023670825 | Eh |
Report data
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