GENERAL INFO

Title: mecoprop_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377743
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11ClO3
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 C13 1.729860
O2 C5 1.403521
O2 C6 1.351023
O3 H25 0.966719
O3 C14 1.327188
O4 C14 1.199202
C5 C9 1.520587
C5 H15 1.100541
C5 C14 1.522444
C6 C7 1.402117
C6 C8 1.388238
C7 C10 1.384562
C7 C11 1.498679
C8 C12 1.389190
C8 H19 1.081328
C9 H17 1.089066
C9 H16 1.087281
C9 H18 1.088775
C10 H20 1.082281
C10 C13 1.388122
C11 H22 1.090881
C11 H23 1.088682
C11 H21 1.090327
C12 H24 1.080948
C12 C13 1.378861

Total SCF energy

Value Units
Total Energy -1073.64858097 Eh
Nuclear Repulsion 968.52917214 Eh
Electronic Energy -2042.17775312 Eh
One Electron Energy -3393.51451752 Eh
Two Electron Energy 1351.33676440 Eh
Potential Energy -2144.07720224 Eh
Kinetic Energy 1070.42862127 Eh
Virial Ratio 2.00300810
Dispersion correction -0.010185292 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.57131 -14.05048 0.52083
y 3.20492 -3.11996 0.08496
z -0.59638 0.83813 0.24175
μ [Debye] 1.47540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1073.64858097 Eh
Final Single Point Energy -1073.65876627
Nuclear Repulsion 968.52917214 Eh
Dispersion correction -0.010185292 Eh

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