GENERAL INFO

Title: flurochloridone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358129
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H10Cl2F3NO
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 C2 1.080230
C2 C9 1.386914
C2 C3 1.382866
C3 C5 1.389353
C3 C4 1.498638
C4 F10 1.333439
C4 F12 1.338509
C4 F11 1.339328
C5 C6 1.391953
C5 H14 1.081559
C6 C7 1.398863
C6 N22 1.402048
C7 C9 1.381463
C7 H8 1.076800
C9 H13 1.081464
H15 C16 1.087053
C16 C18 1.515431
C16 Cl17 1.792783
C16 C23 1.522927
C18 C19 1.527393
C18 H26 1.095569
C18 C25 1.509761
C19 H21 1.090609
C19 H20 1.095874
C19 N22 1.452631
N22 C23 1.375267
C23 O24 1.201394
C25 H29 1.087965
C25 H27 1.089214
C25 Cl28 1.784359

Total SCF energy

Value Units
Total Energy -1813.37743608 Eh
Nuclear Repulsion 1711.95525681 Eh
Electronic Energy -3525.33269289 Eh
One Electron Energy -5898.85718223 Eh
Two Electron Energy 2373.52448934 Eh
Potential Energy -3622.03725008 Eh
Kinetic Energy 1808.65981399 Eh
Virial Ratio 2.00260835
Dispersion correction -0.013898784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.00901 5.07589 0.06688
y 4.31762 -5.05522 -0.73760
z -7.10305 6.58146 -0.52159
μ [Debye] 2.30251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1813.37743608 Eh
Final Single Point Energy -1813.39133487
Nuclear Repulsion 1711.95525681 Eh
Dispersion correction -0.013898784 Eh

Report data Creative Commons License
This HTML file Creative Commons License