GENERAL INFO

Title: mcpa_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377822
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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 C10 1.729875
O2 C6 1.350752
O2 C12 1.389933
O3 C13 1.336583
O3 H22 0.966329
O4 C13 1.192755
C5 C7 1.383936
C5 C9 1.498277
C5 C6 1.402095
C6 C8 1.387722
C7 H14 1.082136
C7 C10 1.388887
C8 H15 1.081445
C8 C11 1.389655
C9 H17 1.088630
C9 H18 1.090279
C9 H16 1.090373
C10 C11 1.378583
C11 H19 1.080835
C12 C13 1.511901
C12 H21 1.098869
C12 H20 1.098934

Total SCF energy

Value Units
Total Energy -1034.32934658 Eh
Nuclear Repulsion 841.24047470 Eh
Electronic Energy -1875.56982128 Eh
One Electron Energy -3087.16630399 Eh
Two Electron Energy 1211.59648271 Eh
Potential Energy -2065.64584263 Eh
Kinetic Energy 1031.31649605 Eh
Virial Ratio 2.00292136
Dispersion correction -0.007881080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.29826 10.34317 -0.95509
y 2.46438 -3.24514 -0.78076
z -0.95948 0.96951 0.01003
μ [Debye] 3.13568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.32934658 Eh
Final Single Point Energy -1034.33722766
Nuclear Repulsion 841.2404747 Eh
Dispersion correction -0.007881080 Eh

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