GENERAL INFO
| Title: | imibenconazole_trans_CONF77_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208636 |
| 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 | 1.728728 |
| Cl2 | C21 | 1.728261 |
| Cl3 | C24 | 1.725600 |
| S4 | C10 | 1.814641 |
| S4 | C11 | 1.752418 |
| N5 | C9 | 1.434252 |
| N5 | C18 | 1.342381 |
| N5 | N7 | 1.334802 |
| N6 | C15 | 1.387634 |
| N6 | C11 | 1.258952 |
| N7 | C25 | 1.309821 |
| N8 | C25 | 1.350261 |
| N8 | C18 | 1.305843 |
| C9 | C11 | 1.515371 |
| C9 | H26 | 1.091487 |
| C9 | H27 | 1.090326 |
| C10 | C12 | 1.502649 |
| C10 | H28 | 1.092425 |
| C10 | H29 | 1.089218 |
| C12 | C13 | 1.390160 |
| C12 | C14 | 1.389234 |
| C13 | C16 | 1.384635 |
| C13 | H30 | 1.082684 |
| C14 | C17 | 1.385869 |
| C14 | H31 | 1.082548 |
| C15 | C20 | 1.394876 |
| C15 | C19 | 1.394765 |
| C16 | C21 | 1.386054 |
| C16 | H32 | 1.080995 |
| C17 | C21 | 1.385165 |
| C17 | H33 | 1.081233 |
| C18 | H34 | 1.079424 |
| C19 | C22 | 1.386053 |
| C20 | C23 | 1.381514 |
| C20 | H35 | 1.082231 |
| C22 | C24 | 1.383331 |
| C22 | H36 | 1.080680 |
| C23 | C24 | 1.387128 |
| C23 | H37 | 1.080811 |
| C25 | H38 | 1.078545 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51172827 | Eh |
| Nuclear Repulsion | 2729.20484835 | Eh |
| Electronic Energy | -5382.71657662 | Eh |
| One Electron Energy | -9073.86133967 | Eh |
| Two Electron Energy | 3691.14476304 | Eh |
| Potential Energy | -5300.74410181 | Eh |
| Kinetic Energy | 2647.23237353 | Eh |
| Virial Ratio | 2.00237205 | |
| Dispersion correction | -0.023153391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.13401 | 7.04753 | -0.08648 |
| y | 15.82163 | -15.87232 | -0.05069 |
| z | 2.55620 | -1.60202 | 0.95418 |
| μ [Debye] | 2.43867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51172827 | Eh |
| Final Single Point Energy | -2653.53488166 | |
| Nuclear Repulsion | 2729.20484835 | Eh |
| Dispersion correction | -0.023153391 | Eh |
Report data
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