GENERAL INFO

Title: 24-DB_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377995
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 1.725178
Cl2 C15 1.730966
O3 C7 1.427860
O3 C9 1.342305
O4 C10 1.329959
O4 H25 0.969278
O5 C10 1.209388
C6 H16 1.091989
C6 C7 1.518078
C6 C8 1.521646
C6 H17 1.091294
C7 H18 1.089272
C7 H19 1.089820
C8 H20 1.094908
C8 H21 1.091744
C8 C10 1.501103
C9 C12 1.391838
C9 C11 1.399173
C11 C13 1.382603
C12 H22 1.080321
C12 C14 1.386215
C13 C15 1.385502
C13 H23 1.081204
C14 C15 1.382516
C14 H24 1.080907

Solvation input

CPCM Dielectric -0.02597570Eh

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 -1533.26892732 Eh
Nuclear Repulsion 1221.03169273 Eh
Electronic Energy -2754.30062005 Eh
One Electron Energy -4533.19742669 Eh
Two Electron Energy 1778.89680664 Eh
Potential Energy -3062.61418958 Eh
Kinetic Energy 1529.34526226 Eh
Virial Ratio 2.00256558
Dispersion correction -0.013042163 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.78264 -19.82066 0.96198
y 1.28507 -1.59054 -0.30546
z 5.62365 -5.01453 0.60912
μ [Debye] 2.99647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.26892732 Eh
Final Single Point Energy -1533.28196948
CPCM Dielectric -0.0259757 Eh
Nuclear Repulsion 1221.03169273 Eh
Dispersion correction -0.013042163 Eh

Report data Creative Commons License
This HTML file Creative Commons License