GENERAL INFO
| Title: | mefentrifluconazole_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207886 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.731977 |
| F2 | C19 | 1.337485 |
| F3 | C19 | 1.343654 |
| F4 | C19 | 1.333591 |
| O5 | C10 | 1.403800 |
| O5 | H35 | 0.971200 |
| O6 | C22 | 1.365747 |
| O6 | C18 | 1.362798 |
| N7 | C12 | 1.445560 |
| N7 | N8 | 1.335381 |
| N7 | C20 | 1.331645 |
| N8 | C21 | 1.309525 |
| N9 | C21 | 1.343930 |
| N9 | C20 | 1.313714 |
| C10 | C12 | 1.546347 |
| C10 | C11 | 1.535295 |
| C10 | C13 | 1.525134 |
| C11 | C14 | 1.406266 |
| C11 | C15 | 1.394610 |
| C12 | H28 | 1.091707 |
| C12 | H29 | 1.087664 |
| C13 | H32 | 1.091817 |
| C13 | H31 | 1.089983 |
| C13 | H30 | 1.088975 |
| C14 | C19 | 1.513121 |
| C14 | C16 | 1.393969 |
| C15 | C17 | 1.380713 |
| C15 | H33 | 1.080884 |
| C16 | C18 | 1.383757 |
| C16 | H34 | 1.080700 |
| C17 | C18 | 1.381069 |
| C17 | H36 | 1.082035 |
| C20 | H37 | 1.078619 |
| C21 | H38 | 1.078877 |
| C22 | C24 | 1.389064 |
| C22 | C23 | 1.386572 |
| C23 | C25 | 1.385563 |
| C23 | H39 | 1.081881 |
| C24 | C26 | 1.385597 |
| C24 | H40 | 1.082365 |
| C25 | C27 | 1.385070 |
| C25 | H41 | 1.081130 |
| C26 | C27 | 1.385942 |
| C26 | H42 | 1.081259 |
Solvation input
| CPCM Dielectric | -0.03169142Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.54815506 | Eh |
| Nuclear Repulsion | 2692.55424307 | Eh |
| Electronic Energy | -4462.10239813 | Eh |
| One Electron Energy | -7782.36171936 | Eh |
| Two Electron Energy | 3320.25932124 | Eh |
| Potential Energy | -3533.36244688 | Eh |
| Kinetic Energy | 1763.81429183 | Eh |
| Virial Ratio | 2.00325083 | |
| Dispersion correction | -0.023286834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.06013 | -14.32677 | 0.73336 |
| y | 19.85986 | -18.32553 | 1.53433 |
| z | -14.77929 | 12.51428 | -2.26501 |
| μ [Debye] | 7.19929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54815506 | Eh |
| Final Single Point Energy | -1769.57144189 | |
| CPCM Dielectric | -0.03169142 | Eh |
| Nuclear Repulsion | 2692.55424307 | Eh |
| Dispersion correction | -0.023286834 | Eh |
Report data
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