GENERAL INFO

Title: mcpb_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377786
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
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 C15 1.735729
O2 C6 1.422582
O2 C8 1.347801
O3 H28 0.969075
O3 C14 1.328632
O4 C14 1.207060
C5 H16 1.092132
C5 C7 1.521515
C5 C6 1.519381
C5 H17 1.092459
C6 H18 1.090781
C6 H19 1.090568
C7 H20 1.092466
C7 H21 1.095074
C7 C14 1.501984
C8 C10 1.390405
C8 C9 1.404994
C9 C11 1.386199
C9 C12 1.498288
C10 C13 1.389018
C10 H22 1.080782
C11 H23 1.082770
C11 C15 1.387950
C12 H25 1.091509
C12 H26 1.091691
C12 H24 1.089011
C13 C15 1.379980
C13 H27 1.081497

Solvation input

CPCM Dielectric -0.02189467Eh

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 -1112.98845265 Eh
Nuclear Repulsion 1101.22616168 Eh
Electronic Energy -2214.21461433 Eh
One Electron Energy -3711.46463869 Eh
Two Electron Energy 1497.25002436 Eh
Potential Energy -2222.47502412 Eh
Kinetic Energy 1109.48657147 Eh
Virial Ratio 2.00315631
Dispersion correction -0.013304157 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.76035 -16.62767 1.13269
y -3.99784 3.29510 -0.70275
z 9.83686 -9.64958 0.18728
μ [Debye] 3.42144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98845265 Eh
Final Single Point Energy -1113.00175681
CPCM Dielectric -0.02189467 Eh
Nuclear Repulsion 1101.22616168 Eh
Dispersion correction -0.013304157 Eh

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