GENERAL INFO

Title: fthalide_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399937
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H2Cl4O2
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 1.711244
Cl2 C11 1.706353
Cl3 C13 1.704858
Cl4 C14 1.708313
O5 C12 1.341338
O5 C9 1.425877
O6 C12 1.199131
C7 C10 1.377325
C7 C9 1.488354
C7 C8 1.377234
C8 C12 1.474396
C8 C11 1.384772
C9 H16 1.091306
C9 H15 1.091306
C10 C13 1.391446
C11 C14 1.391044
C13 C14 1.401190

Solvation input

CPCM Dielectric -0.02167289Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -2297.39978122 Eh
Nuclear Repulsion 1332.95758768 Eh
Electronic Energy -3630.35736891 Eh
One Electron Energy -5814.96929793 Eh
Two Electron Energy 2184.61192903 Eh
Potential Energy -4590.46702804 Eh
Kinetic Energy 2293.06724681 Eh
Virial Ratio 2.00188941
Dispersion correction -0.007653237 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.74280 -9.54351 -1.80072
y -10.00027 8.68512 -1.31514
z 0.00069 -0.00024 0.00045
μ [Debye] 5.66779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2297.39978122 Eh
Final Single Point Energy -2297.40743446
CPCM Dielectric -0.02167289 Eh
Nuclear Repulsion 1332.95758768 Eh
Dispersion correction -0.007653237 Eh

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