GENERAL INFO

Title: 24-DB_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378025
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 1.721686
Cl2 C15 1.727384
O3 C9 1.336786
O3 C7 1.415328
O4 C10 1.335371
O4 H25 0.966351
O5 C10 1.201297
C6 C7 1.514943
C6 H16 1.091953
C6 H17 1.091311
C6 C8 1.521575
C7 H19 1.096512
C7 H18 1.094348
C8 C10 1.505823
C8 H21 1.094263
C8 H20 1.092542
C9 C12 1.390507
C9 C11 1.399223
C11 C13 1.380790
C12 C14 1.387570
C12 H22 1.080863
C13 C15 1.387090
C13 H23 1.080686
C14 C15 1.381162
C14 H24 1.080755

Total SCF energy

Value Units
Total Energy -1533.26166709 Eh
Nuclear Repulsion 1163.48652826 Eh
Electronic Energy -2696.74819535 Eh
One Electron Energy -4417.88018203 Eh
Two Electron Energy 1721.13198669 Eh
Potential Energy -3062.65698349 Eh
Kinetic Energy 1529.39531640 Eh
Virial Ratio 2.00252803
Dispersion correction -0.010539036 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.59070 -20.67296 0.91774
y -9.91630 9.56556 -0.35074
z 2.91636 -2.85643 0.05992
μ [Debye] 2.50191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.26166709 Eh
Final Single Point Energy -1533.27220613
Nuclear Repulsion 1163.48652826 Eh
Dispersion correction -0.010539036 Eh

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