GENERAL INFO

Title: terbacil_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402636
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN2O2
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 1.713431
O2 C10 1.205954
O3 C11 1.206197
N4 C10 1.410989
N4 C11 1.387941
N4 C6 1.521879
N5 C11 1.381513
N5 H24 1.007733
N5 C12 1.362579
C6 C9 1.533355
C6 C7 1.535222
C6 C8 1.533107
C7 H15 1.085799
C7 H16 1.091123
C7 H17 1.086127
C8 H18 1.084096
C8 H19 1.091111
C8 H20 1.090518
C9 H21 1.091136
C9 H23 1.083966
C9 H22 1.090467
C10 C13 1.462321
C12 C13 1.340967
C12 C14 1.488671
C14 H25 1.084789
C14 H26 1.091515
C14 H27 1.091468

Total SCF energy

Value Units
Total Energy -1071.04938419 Eh
Nuclear Repulsion 1073.14412660 Eh
Electronic Energy -2144.19351079 Eh
One Electron Energy -3597.55365738 Eh
Two Electron Energy 1453.36014659 Eh
Potential Energy -2138.82283240 Eh
Kinetic Energy 1067.77344821 Eh
Virial Ratio 2.00306801
Dispersion correction -0.012182580 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.34407 19.01918 0.67511
y 3.15533 -1.98392 1.17142
z -2.20181 1.95577 -0.24604
μ [Debye] 3.49303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1071.04938419 Eh
Final Single Point Energy -1071.06156677
Nuclear Repulsion 1073.1441266 Eh
Dispersion correction -0.012182580 Eh

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