GENERAL INFO
| Title: | /low-field_CCS Chlorantraniliprole_C2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495082 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C18H15BrCl2N5O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.853738 |
| Cl2 | C19 | 1.722298 |
| Cl3 | C24 | 1.702466 |
| O4 | C15 | 1.225067 |
| O5 | C21 | 1.227028 |
| N6 | H29 | 1.006809 |
| N6 | C11 | 1.432095 |
| N6 | C15 | 1.340001 |
| N7 | C14 | 1.377170 |
| N7 | N8 | 1.351740 |
| N7 | C22 | 1.394336 |
| N8 | C23 | 1.304484 |
| N9 | H43 | 1.003465 |
| N9 | C28 | 1.448960 |
| N9 | C21 | 1.340774 |
| N10 | C26 | 1.333953 |
| N10 | C22 | 1.338480 |
| N10 | H36 | 1.046509 |
| C11 | C12 | 1.390115 |
| C11 | C13 | 1.395221 |
| C12 | C16 | 1.390202 |
| C12 | C18 | 1.500795 |
| C13 | C17 | 1.387096 |
| C13 | C21 | 1.507044 |
| C14 | C20 | 1.360099 |
| C14 | C15 | 1.489742 |
| C16 | C19 | 1.383141 |
| C16 | H30 | 1.081777 |
| C17 | C19 | 1.385417 |
| C17 | H31 | 1.081723 |
| C18 | H33 | 1.087459 |
| C18 | H32 | 1.090287 |
| C18 | H34 | 1.090849 |
| C20 | H35 | 1.076428 |
| C20 | C23 | 1.416588 |
| C22 | C24 | 1.393532 |
| C24 | C25 | 1.387434 |
| C25 | H37 | 1.081966 |
| C25 | C27 | 1.385536 |
| C26 | H38 | 1.079882 |
| C26 | C27 | 1.371095 |
| C27 | H39 | 1.079603 |
| C28 | H42 | 1.086371 |
| C28 | H40 | 1.089758 |
| C28 | H41 | 1.089903 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.66761784584742 | Eh |
| Nuclear Repulsion | 3483.49823276339521 | Eh |
| Electronic Energy | -8097.16584630016951 | Eh |
| One Electron Energy | -13283.00882097151953 | Eh |
| Two Electron Energy | 5185.84297467135002 | Eh |
| Potential Energy | -9217.72030929480388 | Eh |
| Kinetic Energy | 4604.05269144895738 | Eh |
| Virial Ratio | 2.00208836150263 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.345286034 | -50.001881821 | 0.343404213 |
| y | 31.182494162 | -29.704645268 | 1.477848895 |
| z | -27.156304251 | 25.359156435 | -1.797147817 |
| μ [Debye] | 5.978200871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.66761785 | Eh |
| Dispersion correction | -0.02675235 | Eh |
| Final Single Point Energy | -4613.70484918 | Eh |
| Nuclear Repulsion | 3483.49823276 | Eh |
| Zero point vibrational energy | 0.31854482 | Eh |
| Total enthalpy | -4613.35954026 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04165336 | Eh |
| Rotational entropy | 0.01759003 | Eh |
| Translational entropy | 0.02110504 | Eh |
| Final entropy | 0.08034843 | Eh |
| Final Gibbs free energy | -4613.43988868 | Eh |
Report data
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