GENERAL INFO

Title: mcpb_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377783
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 1.736537
O2 C6 1.420104
O2 C8 1.347815
O3 H28 0.969179
O3 C14 1.330875
O4 C14 1.206277
C5 C6 1.518089
C5 H17 1.092120
C5 H16 1.091647
C5 C7 1.523156
C6 H18 1.091206
C6 H19 1.094352
C7 H20 1.094990
C7 H21 1.091336
C7 C14 1.503503
C8 C9 1.403348
C8 C10 1.388919
C9 C11 1.386221
C9 C12 1.498415
C10 H22 1.081319
C10 C13 1.389242
C11 H23 1.082864
C11 C15 1.388074
C12 H25 1.089450
C12 H26 1.092491
C12 H24 1.091609
C13 C15 1.380114
C13 H27 1.081585

Solvation input

CPCM Dielectric -0.02553346Eh

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 -1112.98996182 Eh
Nuclear Repulsion 1115.41399921 Eh
Electronic Energy -2228.40396103 Eh
One Electron Energy -3740.48710212 Eh
Two Electron Energy 1512.08314109 Eh
Potential Energy -2222.47823860 Eh
Kinetic Energy 1109.48827679 Eh
Virial Ratio 2.00315613
Dispersion correction -0.013507131 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.04289 -18.85588 2.18701
y -1.30743 0.96851 -0.33891
z 5.60675 -4.94652 0.66023
μ [Debye] 5.87028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98996182 Eh
Final Single Point Energy -1113.00346895
CPCM Dielectric -0.02553346 Eh
Nuclear Repulsion 1115.41399921 Eh
Dispersion correction -0.013507131 Eh

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