GENERAL INFO

Title: terbacil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402637
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 1.713950
O2 C10 1.204215
O3 C11 1.206782
N4 C10 1.406756
N4 C11 1.386938
N4 C6 1.509909
N5 H24 1.007733
N5 C11 1.379620
N5 C12 1.367900
C6 C7 1.525102
C6 C9 1.536971
C6 C8 1.537328
C7 H17 1.089689
C7 H15 1.088813
C7 H16 1.091152
C8 H18 1.091574
C8 H20 1.089682
C8 H19 1.083032
C9 H22 1.091508
C9 H21 1.089832
C9 H23 1.083003
C10 C13 1.465185
C12 C13 1.341770
C12 C14 1.488756
C14 H27 1.084852
C14 H25 1.091125
C14 H26 1.091782

Total SCF energy

Value Units
Total Energy -1071.05071073 Eh
Nuclear Repulsion 1074.96786283 Eh
Electronic Energy -2146.01857356 Eh
One Electron Energy -3601.13400763 Eh
Two Electron Energy 1455.11543407 Eh
Potential Energy -2138.82711328 Eh
Kinetic Energy 1067.77640255 Eh
Virial Ratio 2.00306647
Dispersion correction -0.012548590 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.25756 18.89077 0.63321
y 3.96784 -2.74810 1.21974
z 2.98249 -2.49150 0.49099
μ [Debye] 3.70945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1071.05071073 Eh
Final Single Point Energy -1071.06325932
Nuclear Repulsion 1074.96786283 Eh
Dispersion correction -0.012548590 Eh

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