GENERAL INFO

Title: mcpb_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377773
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 1.735832
O2 C6 1.416553
O2 C8 1.345787
O3 H28 0.969334
O3 C14 1.329261
O4 C14 1.206487
C5 H17 1.091978
C5 H16 1.092780
C5 C7 1.530935
C5 C6 1.514208
C6 H18 1.096124
C6 H19 1.096259
C7 H21 1.090100
C7 H20 1.092558
C7 C14 1.502007
C8 C10 1.389347
C8 C9 1.404326
C9 C11 1.385472
C9 C12 1.497802
C10 C13 1.390377
C10 H22 1.081571
C11 H23 1.082739
C11 C15 1.389106
C12 H25 1.091693
C12 H24 1.091677
C12 H26 1.089141
C13 C15 1.379666
C13 H27 1.081588

Solvation input

CPCM Dielectric -0.02503903Eh

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 -1112.99137384 Eh
Nuclear Repulsion 1016.66678112 Eh
Electronic Energy -2129.65815496 Eh
One Electron Energy -3541.91845486 Eh
Two Electron Energy 1412.26029990 Eh
Potential Energy -2222.47694887 Eh
Kinetic Energy 1109.48557503 Eh
Virial Ratio 2.00315984
Dispersion correction -0.010454143 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.46223 -16.73032 0.73191
y 5.39537 -5.20855 0.18683
z -3.42582 2.38599 -1.03983
μ [Debye] 3.26682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99137384 Eh
Final Single Point Energy -1113.00182798
CPCM Dielectric -0.02503903 Eh
Nuclear Repulsion 1016.66678112 Eh
Dispersion correction -0.010454143 Eh

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