GENERAL INFO
| Title: | imibenconazole_trans_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208662 |
| 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 | 1.725620 |
| Cl2 | C21 | 1.727500 |
| Cl3 | C24 | 1.726954 |
| S4 | C10 | 1.818041 |
| S4 | C11 | 1.751598 |
| N5 | C9 | 1.435669 |
| N5 | C18 | 1.342636 |
| N5 | N7 | 1.335933 |
| N6 | C15 | 1.390734 |
| N6 | C11 | 1.258520 |
| N7 | C25 | 1.308964 |
| N8 | C25 | 1.351758 |
| N8 | C18 | 1.305639 |
| C9 | C11 | 1.517555 |
| C9 | H26 | 1.092682 |
| C9 | H27 | 1.090670 |
| C10 | C12 | 1.500035 |
| C10 | H29 | 1.092136 |
| C10 | H28 | 1.089066 |
| C12 | C14 | 1.390433 |
| C12 | C13 | 1.388833 |
| C13 | C16 | 1.385369 |
| C13 | H30 | 1.082092 |
| C14 | C17 | 1.384040 |
| C14 | H31 | 1.083363 |
| C15 | C19 | 1.396185 |
| C15 | C20 | 1.391962 |
| C16 | C21 | 1.383877 |
| C16 | H32 | 1.080960 |
| C17 | C21 | 1.386489 |
| C17 | H33 | 1.081156 |
| C18 | H34 | 1.079875 |
| C19 | C22 | 1.384068 |
| C20 | C23 | 1.381930 |
| C20 | H35 | 1.081608 |
| C22 | C24 | 1.383074 |
| C22 | H36 | 1.080557 |
| C23 | C24 | 1.385626 |
| C23 | H37 | 1.080654 |
| C25 | H38 | 1.078236 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.50871439 | Eh |
| Nuclear Repulsion | 2839.67723091 | Eh |
| Electronic Energy | -5493.18594530 | Eh |
| One Electron Energy | -9295.35077169 | Eh |
| Two Electron Energy | 3802.16482639 | Eh |
| Potential Energy | -5300.75045094 | Eh |
| Kinetic Energy | 2647.24173654 | Eh |
| Virial Ratio | 2.00236736 | |
| Dispersion correction | -0.027205802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.27381 | -0.48075 | -0.75456 |
| y | 19.27882 | -17.84126 | 1.43756 |
| z | -7.04687 | 6.56977 | -0.47710 |
| μ [Debye] | 4.30125 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.50871439 | Eh |
| Final Single Point Energy | -2653.5359202 | |
| Nuclear Repulsion | 2839.67723091 | Eh |
| Dispersion correction | -0.027205802 | Eh |
Report data
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