GENERAL INFO

Title: 24-DB_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378021
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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 1.721204
Cl2 C15 1.726792
O3 C9 1.340870
O3 C7 1.415263
O4 C10 1.336919
O4 H25 0.966171
O5 C10 1.200011
C6 H16 1.092576
C6 C7 1.518821
C6 H17 1.091814
C6 C8 1.520659
C7 H18 1.095361
C7 H19 1.091056
C8 C10 1.505198
C8 H21 1.094834
C8 H20 1.093842
C9 C12 1.390893
C9 C11 1.398256
C11 C13 1.381982
C12 H22 1.081265
C12 C14 1.386598
C13 C15 1.386006
C13 H23 1.080730
C14 C15 1.382116
C14 H24 1.080779

Total SCF energy

Value Units
Total Energy -1533.25796440 Eh
Nuclear Repulsion 1170.33499235 Eh
Electronic Energy -2703.59295675 Eh
One Electron Energy -4431.40252993 Eh
Two Electron Energy 1727.80957319 Eh
Potential Energy -3062.65115702 Eh
Kinetic Energy 1529.39319261 Eh
Virial Ratio 2.00252700
Dispersion correction -0.011081969 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.22087 -18.41546 0.80541
y -10.71602 10.28550 -0.43052
z 1.90481 -2.11446 -0.20965
μ [Debye] 2.38169

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.2579644 Eh
Final Single Point Energy -1533.26904637
Nuclear Repulsion 1170.33499235 Eh
Dispersion correction -0.011081969 Eh

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