GENERAL INFO

Title: boscalid_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423285
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2N2O
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
Cl1 C19 1.725841
Cl2 C21 1.736595
O3 C15 1.211787
N4 H26 1.007843
N4 C7 1.399168
N4 C15 1.354434
N5 C23 1.322983
N5 C21 1.309462
C6 C7 1.405974
C6 C9 1.387955
C6 C8 1.483314
C7 C10 1.394464
C8 C11 1.393830
C8 C12 1.392048
C9 C13 1.385306
C9 H24 1.082663
C10 C14 1.385791
C10 H25 1.076849
C11 C17 1.385608
C11 H27 1.083166
C12 H28 1.082404
C12 C18 1.385460
C13 C14 1.384428
C13 H29 1.081389
C14 H30 1.081977
C15 C16 1.507374
C16 C20 1.392971
C16 C21 1.398559
C17 H31 1.081147
C17 C19 1.385655
C18 H32 1.081187
C18 C19 1.385866
C20 H33 1.081415
C20 C22 1.381542
C22 C23 1.383815
C22 H34 1.080535
C23 H35 1.083506

Total SCF energy

Value Units
Total Energy -1798.36768614 Eh
Nuclear Repulsion 2075.68748338 Eh
Electronic Energy -3874.05516952 Eh
One Electron Energy -6588.70415600 Eh
Two Electron Energy 2714.64898648 Eh
Potential Energy -3591.72711088 Eh
Kinetic Energy 1793.35942474 Eh
Virial Ratio 2.00279267
Dispersion correction -0.018757141 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.06097 -17.90558 0.15539
y -2.30533 2.42376 0.11843
z 3.47494 -2.86690 0.60804
μ [Debye] 1.62335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1798.36768614 Eh
Final Single Point Energy -1798.38644328
Nuclear Repulsion 2075.68748338 Eh
Dispersion correction -0.018757141 Eh

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