GENERAL INFO

Title: 24-DB_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377984
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 1.725956
Cl2 C15 1.731927
O3 C9 1.340083
O3 C7 1.424200
O4 C10 1.329379
O4 H25 0.969740
O5 C10 1.208818
C6 H16 1.091018
C6 H17 1.092098
C6 C7 1.517844
C6 C8 1.520032
C7 H19 1.089970
C7 H18 1.094833
C8 C10 1.500056
C8 H21 1.096411
C8 H20 1.091685
C9 C11 1.398963
C9 C12 1.392448
C11 C13 1.381984
C12 C14 1.386475
C12 H22 1.080608
C13 H23 1.080816
C13 C15 1.385802
C14 H24 1.080644
C14 C15 1.382321

Solvation input

CPCM Dielectric -0.03112716Eh

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 -1533.27148897 Eh
Nuclear Repulsion 1139.64155466 Eh
Electronic Energy -2672.91304363 Eh
One Electron Energy -4370.32458537 Eh
Two Electron Energy 1697.41154174 Eh
Potential Energy -3062.61704803 Eh
Kinetic Energy 1529.34555906 Eh
Virial Ratio 2.00256707
Dispersion correction -0.010239300 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.64255 -21.60179 2.04076
y -8.41340 7.02047 -1.39293
z 5.62090 -5.62285 -0.00194
μ [Debye] 6.28033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27148897 Eh
Final Single Point Energy -1533.28172827
CPCM Dielectric -0.03112716 Eh
Nuclear Repulsion 1139.64155466 Eh
Dispersion correction -0.010239300 Eh

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