GENERAL INFO
| Title: | imibenconazole_trans_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208681 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.723674 |
| Cl2 | C21 | 1.727243 |
| Cl3 | C24 | 1.726927 |
| S4 | C10 | 1.819504 |
| S4 | C11 | 1.753984 |
| N5 | C9 | 1.434100 |
| N5 | C18 | 1.343126 |
| N5 | N7 | 1.337516 |
| N6 | C15 | 1.390014 |
| N6 | C11 | 1.257266 |
| N7 | C25 | 1.308763 |
| N8 | C25 | 1.351358 |
| N8 | C18 | 1.305534 |
| C9 | C11 | 1.518913 |
| C9 | H26 | 1.093052 |
| C9 | H27 | 1.090429 |
| C10 | C12 | 1.499008 |
| C10 | H29 | 1.091541 |
| C10 | H28 | 1.088891 |
| C12 | C13 | 1.391692 |
| C12 | C14 | 1.389478 |
| C13 | C16 | 1.383651 |
| C13 | H30 | 1.083504 |
| C14 | C17 | 1.386774 |
| C14 | H31 | 1.081564 |
| C15 | C19 | 1.393793 |
| C15 | C20 | 1.391885 |
| C16 | C21 | 1.387240 |
| C16 | H32 | 1.081098 |
| C17 | C21 | 1.384424 |
| C17 | H33 | 1.081109 |
| C18 | H34 | 1.079233 |
| C19 | C22 | 1.383388 |
| C20 | C23 | 1.382704 |
| C20 | H35 | 1.082199 |
| C22 | C24 | 1.384852 |
| C22 | H36 | 1.080515 |
| C23 | C24 | 1.384679 |
| C23 | H37 | 1.080690 |
| C25 | H38 | 1.078322 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50919976 | Eh |
| Nuclear Repulsion | 2776.94615984 | Eh |
| Electronic Energy | -5430.45535960 | Eh |
| One Electron Energy | -9169.54446304 | Eh |
| Two Electron Energy | 3739.08910344 | Eh |
| Potential Energy | -5300.74570111 | Eh |
| Kinetic Energy | 2647.23650135 | Eh |
| Virial Ratio | 2.00236953 | |
| Dispersion correction | -0.025736579 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.45415 | 7.18789 | -1.26626 |
| y | 13.37831 | -12.28935 | 1.08896 |
| z | 4.52740 | -4.38070 | 0.14670 |
| μ [Debye] | 4.26141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50919976 | Eh |
| Final Single Point Energy | -2653.53493634 | |
| Nuclear Repulsion | 2776.94615984 | Eh |
| Dispersion correction | -0.025736579 | Eh |
Report data
This HTML file
