GENERAL INFO

Title: mcpb_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377778
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 1.736321
O2 C6 1.419076
O2 C8 1.345131
O3 C14 1.330050
O3 H28 0.969208
O4 C14 1.206188
C5 H16 1.092140
C5 H17 1.092244
C5 C6 1.515851
C5 C7 1.520475
C6 H18 1.096746
C6 H19 1.093835
C7 H20 1.095252
C7 H21 1.092911
C7 C14 1.502087
C8 C10 1.389772
C8 C9 1.404807
C9 C11 1.385511
C9 C12 1.497951
C10 C13 1.390147
C10 H22 1.081388
C11 H23 1.082721
C11 C15 1.388957
C12 H26 1.091572
C12 H25 1.089041
C12 H24 1.091523
C13 H27 1.081525
C13 C15 1.379529

Solvation input

CPCM Dielectric -0.02386767Eh

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 -1112.99230608 Eh
Nuclear Repulsion 1030.95262571 Eh
Electronic Energy -2143.94493180 Eh
One Electron Energy -3571.02159301 Eh
Two Electron Energy 1427.07666122 Eh
Potential Energy -2222.47764072 Eh
Kinetic Energy 1109.48533464 Eh
Virial Ratio 2.00316090
Dispersion correction -0.010685200 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.00167 -18.82110 2.18056
y 1.48082 -2.20201 -0.72119
z 5.02041 -4.99875 0.02167
μ [Debye] 5.83808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99230608 Eh
Final Single Point Energy -1113.00299128
CPCM Dielectric -0.02386767 Eh
Nuclear Repulsion 1030.95262571 Eh
Dispersion correction -0.010685200 Eh

Report data Creative Commons License
This HTML file Creative Commons License