GENERAL INFO
| Title: | imibenconazole_cis_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436928 |
| 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 | 1.730212 |
| Cl2 | C21 | 1.732871 |
| Cl3 | C24 | 1.729954 |
| S4 | C11 | 1.752374 |
| S4 | C10 | 1.817356 |
| N5 | C18 | 1.334931 |
| N5 | N7 | 1.335479 |
| N5 | C9 | 1.433681 |
| N6 | C11 | 1.259309 |
| N6 | C15 | 1.384644 |
| N7 | C25 | 1.306811 |
| N8 | C18 | 1.308152 |
| N8 | C25 | 1.347596 |
| C9 | H26 | 1.090670 |
| C9 | H27 | 1.090980 |
| C9 | C11 | 1.514821 |
| C10 | H28 | 1.091023 |
| C10 | H29 | 1.088551 |
| C10 | C12 | 1.498609 |
| C12 | C13 | 1.392561 |
| C12 | C14 | 1.390482 |
| C13 | H30 | 1.083314 |
| C13 | C16 | 1.385082 |
| C14 | C17 | 1.387655 |
| C14 | H31 | 1.081356 |
| C15 | C19 | 1.395946 |
| C15 | C20 | 1.395542 |
| C16 | C21 | 1.387023 |
| C16 | H32 | 1.081325 |
| C17 | H33 | 1.081436 |
| C17 | C21 | 1.384680 |
| C18 | H34 | 1.078738 |
| C19 | C22 | 1.385171 |
| C20 | C23 | 1.381568 |
| C20 | H35 | 1.081563 |
| C22 | C24 | 1.383270 |
| C22 | H36 | 1.081100 |
| C23 | C24 | 1.386073 |
| C23 | H37 | 1.081096 |
| C25 | H38 | 1.078293 |
Solvation input
| CPCM Dielectric | -0.02985098Eh |
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 | -2653.53007840 | Eh |
| Nuclear Repulsion | 2767.65780306 | Eh |
| Electronic Energy | -5421.18788146 | Eh |
| One Electron Energy | -9151.38028819 | Eh |
| Two Electron Energy | 3730.19240673 | Eh |
| Potential Energy | -5300.76666381 | Eh |
| Kinetic Energy | 2647.23658541 | Eh |
| Virial Ratio | 2.00237738 | |
| Dispersion correction | -0.025194336 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.30562 | -7.26896 | 1.03666 |
| y | -11.63016 | 9.97383 | -1.65633 |
| z | -1.22405 | 2.53103 | 1.30699 |
| μ [Debye] | 5.97529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5300784 | Eh |
| Final Single Point Energy | -2653.55527274 | |
| CPCM Dielectric | -0.02985098 | Eh |
| Nuclear Repulsion | 2767.65780306 | Eh |
| Dispersion correction | -0.025194336 | Eh |
Report data
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