GENERAL INFO
| Title: | imibenconazole_cis_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436915 |
| 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 | 1.724155 |
| Cl2 | C21 | 1.733494 |
| Cl3 | C24 | 1.731085 |
| S4 | C11 | 1.751457 |
| S4 | C10 | 1.820380 |
| N5 | C9 | 1.435568 |
| N5 | C18 | 1.335018 |
| N5 | N7 | 1.334958 |
| N6 | C11 | 1.261768 |
| N6 | C15 | 1.385735 |
| N7 | C25 | 1.306409 |
| N8 | C18 | 1.308706 |
| N8 | C25 | 1.347920 |
| C9 | H27 | 1.090894 |
| C9 | H26 | 1.091260 |
| C9 | C11 | 1.514502 |
| C10 | C12 | 1.499694 |
| C10 | H29 | 1.091695 |
| C10 | H28 | 1.088405 |
| C12 | C14 | 1.391942 |
| C12 | C13 | 1.389965 |
| C13 | H30 | 1.081831 |
| C13 | C16 | 1.387012 |
| C14 | H31 | 1.082989 |
| C14 | C17 | 1.385589 |
| C15 | C19 | 1.394579 |
| C15 | C20 | 1.395369 |
| C16 | C21 | 1.384342 |
| C16 | H32 | 1.081233 |
| C17 | H33 | 1.081373 |
| C17 | C21 | 1.386781 |
| C18 | H34 | 1.078187 |
| C19 | C22 | 1.384681 |
| C20 | C23 | 1.382954 |
| C20 | H35 | 1.083023 |
| C22 | C24 | 1.384332 |
| C22 | H36 | 1.081077 |
| C23 | C24 | 1.385294 |
| C23 | H37 | 1.081051 |
| C25 | H38 | 1.078385 |
Solvation input
| CPCM Dielectric | -0.03348490Eh |
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 | -2653.52847400 | Eh |
| Nuclear Repulsion | 2820.68852971 | Eh |
| Electronic Energy | -5474.21700371 | Eh |
| One Electron Energy | -9257.19857915 | Eh |
| Two Electron Energy | 3782.98157543 | Eh |
| Potential Energy | -5300.77437052 | Eh |
| Kinetic Energy | 2647.24589652 | Eh |
| Virial Ratio | 2.00237325 | |
| Dispersion correction | -0.026908888 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.64361 | -7.50464 | 2.13898 |
| y | -13.90315 | 12.77898 | -1.12417 |
| z | 5.02068 | -3.96881 | 1.05188 |
| μ [Debye] | 6.69870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.528474 | Eh |
| Final Single Point Energy | -2653.55538289 | |
| CPCM Dielectric | -0.0334849 | Eh |
| Nuclear Repulsion | 2820.68852971 | Eh |
| Dispersion correction | -0.026908888 | Eh |
Report data
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