GENERAL INFO

Title: mcpa_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377819
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 1.735031
O2 C6 1.353893
O2 C12 1.397955
O3 C13 1.323900
O3 H22 0.969810
O4 C13 1.201565
C5 C7 1.386622
C5 C9 1.498050
C5 C6 1.401804
C6 C8 1.388473
C7 H14 1.082753
C7 C10 1.388017
C8 C11 1.389092
C8 H15 1.081829
C9 H17 1.091694
C9 H16 1.088941
C9 H18 1.091490
C10 C11 1.379983
C11 H19 1.081396
C12 H21 1.094665
C12 H20 1.092724
C12 C13 1.513169

Solvation input

CPCM Dielectric -0.02519362Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1034.34837351 Eh
Nuclear Repulsion 862.67901905 Eh
Electronic Energy -1897.02739256 Eh
One Electron Energy -3130.69731833 Eh
Two Electron Energy 1233.66992578 Eh
Potential Energy -2065.62011528 Eh
Kinetic Energy 1031.27174177 Eh
Virial Ratio 2.00298334
Dispersion correction -0.008574041 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.08060 9.35784 -1.72276
y 7.47067 -7.54972 -0.07904
z -1.65655 0.55315 -1.10339
μ [Debye] 5.20393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.34837351 Eh
Final Single Point Energy -1034.35694755
CPCM Dielectric -0.02519362 Eh
Nuclear Repulsion 862.67901905 Eh
Dispersion correction -0.008574041 Eh

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