GENERAL INFO
| Title: | imibenconazole_trans_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208691 |
| 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 | 1.723492 |
| Cl2 | C21 | 1.727188 |
| Cl3 | C24 | 1.726985 |
| S4 | C10 | 1.818866 |
| S4 | C11 | 1.755568 |
| N5 | C9 | 1.433840 |
| N5 | C18 | 1.343289 |
| N5 | N7 | 1.337529 |
| N6 | C15 | 1.389953 |
| N6 | C11 | 1.256880 |
| N7 | C25 | 1.308707 |
| N8 | C25 | 1.351237 |
| N8 | C18 | 1.305358 |
| C9 | C11 | 1.518671 |
| C9 | H27 | 1.092887 |
| C9 | H26 | 1.090235 |
| C10 | C12 | 1.499348 |
| C10 | H28 | 1.091676 |
| C10 | H29 | 1.088973 |
| C12 | C13 | 1.391544 |
| C12 | C14 | 1.389590 |
| C13 | C16 | 1.383927 |
| C13 | H30 | 1.083477 |
| C14 | C17 | 1.386516 |
| C14 | H31 | 1.081555 |
| C15 | C19 | 1.393348 |
| C15 | C20 | 1.392011 |
| C16 | C21 | 1.387155 |
| C16 | H32 | 1.081070 |
| C17 | C21 | 1.384401 |
| C17 | H33 | 1.081066 |
| C18 | H34 | 1.079187 |
| C19 | C22 | 1.383597 |
| C20 | C23 | 1.382377 |
| C20 | H35 | 1.082115 |
| C22 | C24 | 1.384873 |
| C22 | H36 | 1.080486 |
| C23 | C24 | 1.384714 |
| C23 | H37 | 1.080656 |
| C25 | H38 | 1.078291 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50887467 | Eh |
| Nuclear Repulsion | 2780.69566020 | Eh |
| Electronic Energy | -5434.20453487 | Eh |
| One Electron Energy | -9177.05984159 | Eh |
| Two Electron Energy | 3742.85530672 | Eh |
| Potential Energy | -5300.74659558 | Eh |
| Kinetic Energy | 2647.23772091 | Eh |
| Virial Ratio | 2.00236894 | |
| Dispersion correction | -0.025831468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.84414 | 6.59694 | -1.24720 |
| y | 14.64278 | -13.49386 | 1.14892 |
| z | -1.12896 | 1.12927 | 0.00031 |
| μ [Debye] | 4.31021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50887467 | Eh |
| Final Single Point Energy | -2653.53470614 | |
| Nuclear Repulsion | 2780.6956602 | Eh |
| Dispersion correction | -0.025831468 | Eh |
Report data
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