GENERAL INFO
| Title: | metconazole_trans_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436238 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H22ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734756 |
| O2 | C6 | 1.416211 |
| O2 | H38 | 0.963371 |
| N3 | N4 | 1.335115 |
| N3 | C11 | 1.446118 |
| N3 | C16 | 1.333368 |
| N4 | C21 | 1.309153 |
| N5 | C21 | 1.346242 |
| N5 | C16 | 1.312437 |
| C6 | C11 | 1.534101 |
| C6 | C7 | 1.571592 |
| C6 | C8 | 1.542364 |
| C7 | C13 | 1.530226 |
| C7 | C14 | 1.532504 |
| C7 | C9 | 1.553899 |
| C8 | C12 | 1.536998 |
| C8 | H23 | 1.094417 |
| C8 | C10 | 1.530507 |
| C9 | H24 | 1.091686 |
| C9 | C10 | 1.530761 |
| C9 | H25 | 1.093141 |
| C10 | H27 | 1.090599 |
| C10 | H26 | 1.091656 |
| C11 | H29 | 1.092654 |
| C11 | H28 | 1.087007 |
| C12 | C15 | 1.503266 |
| C12 | H30 | 1.091392 |
| C12 | H31 | 1.090570 |
| C13 | H32 | 1.091504 |
| C13 | H34 | 1.091150 |
| C13 | H33 | 1.094633 |
| C14 | H37 | 1.091808 |
| C14 | H35 | 1.089832 |
| C14 | H36 | 1.092090 |
| C15 | C18 | 1.391191 |
| C15 | C17 | 1.394118 |
| C16 | H39 | 1.078320 |
| C17 | H40 | 1.083742 |
| C17 | C19 | 1.385476 |
| C18 | C20 | 1.388426 |
| C18 | H41 | 1.083471 |
| C19 | C22 | 1.386904 |
| C19 | H42 | 1.081805 |
| C20 | C22 | 1.384160 |
| C20 | H43 | 1.081688 |
| C21 | H44 | 1.079257 |
Solvation input
| CPCM Dielectric | -0.02872417Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1360.84939112 | Eh |
| Nuclear Repulsion | 1987.61851991 | Eh |
| Electronic Energy | -3348.46791103 | Eh |
| One Electron Energy | -5807.73708215 | Eh |
| Two Electron Energy | 2459.26917111 | Eh |
| Potential Energy | -2716.98114348 | Eh |
| Kinetic Energy | 1356.13175236 | Eh |
| Virial Ratio | 2.00347875 | |
| Dispersion correction | -0.025711930 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.95615 | 35.95111 | -3.00505 |
| y | -2.22967 | 2.70798 | 0.47831 |
| z | -8.63437 | 7.41085 | -1.22351 |
| μ [Debye] | 8.33620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1360.84939112 | Eh |
| Final Single Point Energy | -1360.87510305 | |
| CPCM Dielectric | -0.02872417 | Eh |
| Nuclear Repulsion | 1987.61851991 | Eh |
| Dispersion correction | -0.025711930 | Eh |
Report data
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