GENERAL INFO

Title: propachlor_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/366281
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H14ClNO
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 C11 1.765282
O2 C8 1.204953
N3 C8 1.369423
N3 C4 1.470076
N3 C5 1.419838
C4 H15 1.088744
C4 C6 1.523046
C4 C7 1.522901
C5 C10 1.391139
C5 C9 1.391283
C6 H16 1.090377
C6 H18 1.090158
C6 H17 1.090954
C7 H20 1.090345
C7 H19 1.090129
C7 H21 1.090970
C8 C11 1.528592
C9 C12 1.386350
C9 H22 1.082538
C10 C13 1.386433
C10 H23 1.082514
C11 H25 1.089896
C11 H24 1.089856
C12 C14 1.386885
C12 H26 1.081864
C13 C14 1.386952
C13 H27 1.081831
C14 H28 1.081773

Total SCF energy

Value Units
Total Energy -1017.84996569 Eh
Nuclear Repulsion 1000.18660356 Eh
Electronic Energy -2018.03656924 Eh
One Electron Energy -3377.14894590 Eh
Two Electron Energy 1359.11237665 Eh
Potential Energy -2032.54203681 Eh
Kinetic Energy 1014.69207112 Eh
Virial Ratio 2.00311217
Dispersion correction -0.013204276 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.34719 7.40904 -1.93815
y -20.36391 19.33236 -1.03155
z -3.64340 3.46815 -0.17525
μ [Debye] 5.59844

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1017.84996569 Eh
Final Single Point Energy -1017.86316996
Nuclear Repulsion 1000.18660356 Eh
Dispersion correction -0.013204276 Eh

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