GENERAL INFO
| Title: | imibenconazole_trans_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208679 |
| 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 | 1.723548 |
| Cl2 | C21 | 1.727201 |
| Cl3 | C24 | 1.726884 |
| S4 | C10 | 1.819205 |
| S4 | C11 | 1.753368 |
| N5 | C9 | 1.434240 |
| N5 | C18 | 1.343167 |
| N5 | N7 | 1.337459 |
| N6 | C15 | 1.390228 |
| N6 | C11 | 1.257427 |
| N7 | C25 | 1.308743 |
| N8 | C25 | 1.351316 |
| N8 | C18 | 1.305530 |
| C9 | C11 | 1.519211 |
| C9 | H27 | 1.092910 |
| C9 | H26 | 1.090216 |
| C10 | C12 | 1.498785 |
| C10 | H28 | 1.091510 |
| C10 | H29 | 1.088977 |
| C12 | C14 | 1.391858 |
| C12 | C13 | 1.389593 |
| C13 | C16 | 1.386849 |
| C13 | H30 | 1.081536 |
| C14 | C17 | 1.383534 |
| C14 | H31 | 1.083551 |
| C15 | C19 | 1.393859 |
| C15 | C20 | 1.391771 |
| C16 | C21 | 1.384301 |
| C16 | H32 | 1.081080 |
| C17 | C21 | 1.387199 |
| C17 | H33 | 1.081106 |
| C18 | H34 | 1.079241 |
| C19 | C22 | 1.383378 |
| C20 | C23 | 1.382687 |
| C20 | H35 | 1.082093 |
| C22 | C24 | 1.384939 |
| C22 | H36 | 1.080545 |
| C23 | C24 | 1.384589 |
| C23 | H37 | 1.080640 |
| C25 | H38 | 1.078307 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50942544 | Eh |
| Nuclear Repulsion | 2767.93958900 | Eh |
| Electronic Energy | -5421.44901444 | Eh |
| One Electron Energy | -9151.51638428 | Eh |
| Two Electron Energy | 3730.06736983 | Eh |
| Potential Energy | -5300.74571621 | Eh |
| Kinetic Energy | 2647.23629076 | Eh |
| Virial Ratio | 2.00236969 | |
| Dispersion correction | -0.025502643 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.44641 | 6.23144 | -1.21497 |
| y | 14.23029 | -13.12615 | 1.10414 |
| z | -2.55568 | 2.42001 | -0.13566 |
| μ [Debye] | 4.18716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50942544 | Eh |
| Final Single Point Energy | -2653.53492809 | |
| Nuclear Repulsion | 2767.939589 | Eh |
| Dispersion correction | -0.025502643 | Eh |
Report data
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