GENERAL INFO
| Title: | imibenconazole_trans_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436742 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.722534 |
| Cl2 | C21 | 1.733375 |
| Cl3 | C24 | 1.730156 |
| S4 | C10 | 1.811153 |
| S4 | C11 | 1.761588 |
| N5 | N7 | 1.337347 |
| N5 | C9 | 1.432834 |
| N5 | C18 | 1.332278 |
| N6 | C15 | 1.379910 |
| N6 | C11 | 1.259633 |
| N7 | C25 | 1.306174 |
| N8 | C25 | 1.347157 |
| N8 | C18 | 1.309636 |
| C9 | H26 | 1.089301 |
| C9 | H27 | 1.090848 |
| C9 | C11 | 1.518396 |
| C10 | C12 | 1.500896 |
| C10 | H28 | 1.088431 |
| C10 | H29 | 1.093532 |
| C12 | C14 | 1.390140 |
| C12 | C13 | 1.391066 |
| C13 | H30 | 1.083044 |
| C13 | C16 | 1.384842 |
| C14 | H31 | 1.082775 |
| C14 | C17 | 1.386178 |
| C15 | C20 | 1.393820 |
| C15 | C19 | 1.397479 |
| C16 | H32 | 1.081298 |
| C16 | C21 | 1.384957 |
| C17 | H33 | 1.081370 |
| C17 | C21 | 1.384609 |
| C18 | H34 | 1.078741 |
| C19 | C22 | 1.382322 |
| C20 | C23 | 1.384476 |
| C20 | H35 | 1.082691 |
| C22 | C24 | 1.385228 |
| C22 | H36 | 1.080994 |
| C23 | H37 | 1.080860 |
| C23 | C24 | 1.385158 |
| C25 | H38 | 1.078912 |
Solvation input
| CPCM Dielectric | -0.03334211Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.52736235 | Eh |
| Nuclear Repulsion | 2824.36119165 | Eh |
| Electronic Energy | -5477.88855400 | Eh |
| One Electron Energy | -9263.96814677 | Eh |
| Two Electron Energy | 3786.07959277 | Eh |
| Potential Energy | -5300.77204107 | Eh |
| Kinetic Energy | 2647.24467871 | Eh |
| Virial Ratio | 2.00237329 | |
| Dispersion correction | -0.027036298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.54033 | -4.38405 | -1.84373 |
| y | 19.53468 | -18.41531 | 1.11937 |
| z | -6.91721 | 5.06516 | -1.85205 |
| μ [Debye] | 7.22622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52736235 | Eh |
| Final Single Point Energy | -2653.55439865 | |
| CPCM Dielectric | -0.03334211 | Eh |
| Nuclear Repulsion | 2824.36119165 | Eh |
| Dispersion correction | -0.027036298 | Eh |
Report data
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