GENERAL INFO

Title: mcpb_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377772
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 1.735529
O2 C6 1.427763
O2 C8 1.361821
O3 C14 1.329288
O3 H28 0.969398
O4 C14 1.207222
C5 C6 1.512914
C5 H17 1.092312
C5 H16 1.091649
C5 C7 1.520408
C6 H19 1.093739
C6 H18 1.095934
C7 H20 1.095100
C7 H21 1.092082
C7 C14 1.501421
C8 C9 1.398018
C8 C10 1.388676
C9 C11 1.391617
C9 C12 1.498686
C10 C13 1.385931
C10 H22 1.082919
C11 H23 1.082559
C11 C15 1.385273
C12 H25 1.089639
C12 H24 1.092469
C12 H26 1.089653
C13 H27 1.081278
C13 C15 1.383979

Solvation input

CPCM Dielectric -0.02182308Eh

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 -1112.98790463 Eh
Nuclear Repulsion 1072.04823997 Eh
Electronic Energy -2185.03614460 Eh
One Electron Energy -3653.25614479 Eh
Two Electron Energy 1468.22000020 Eh
Potential Energy -2222.47829925 Eh
Kinetic Energy 1109.49039462 Eh
Virial Ratio 2.00315236
Dispersion correction -0.012923840 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.36672 -20.00911 1.35762
y -0.70441 0.77249 0.06808
z -0.99592 1.22631 0.23039
μ [Debye] 3.50440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98790463 Eh
Final Single Point Energy -1113.00082847
CPCM Dielectric -0.02182308 Eh
Nuclear Repulsion 1072.04823997 Eh
Dispersion correction -0.012923840 Eh

Report data Creative Commons License
This HTML file Creative Commons License