GENERAL INFO

Title: 24-DB_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377983
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 1.725604
Cl2 C15 1.731396
O3 C9 1.340397
O3 C7 1.424199
O4 C10 1.330330
O4 H25 0.969653
O5 C10 1.209372
C6 H17 1.091564
C6 C8 1.519883
C6 H16 1.091339
C6 C7 1.519649
C7 H18 1.090225
C7 H19 1.093224
C8 C10 1.501756
C8 H21 1.093608
C8 H20 1.093581
C9 C11 1.399074
C9 C12 1.392477
C11 C13 1.382048
C12 C14 1.386855
C12 H22 1.081109
C13 H23 1.081059
C13 C15 1.385917
C14 H24 1.080865
C14 C15 1.382357

Solvation input

CPCM Dielectric -0.02605991Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1533.27190419 Eh
Nuclear Repulsion 1160.49722502 Eh
Electronic Energy -2693.76912921 Eh
One Electron Energy -4412.39513174 Eh
Two Electron Energy 1718.62600254 Eh
Potential Energy -3062.61133584 Eh
Kinetic Energy 1529.33943165 Eh
Virial Ratio 2.00257135
Dispersion correction -0.010998744 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.51694 -22.10160 2.41534
y -3.75401 3.39412 -0.35990
z 8.20548 -7.41801 0.78747
μ [Debye] 6.52184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27190419 Eh
Final Single Point Energy -1533.28290293
CPCM Dielectric -0.02605991 Eh
Nuclear Repulsion 1160.49722502 Eh
Dispersion correction -0.010998744 Eh

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