GENERAL INFO

Title: mcpb_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377771
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 1.736715
O2 C6 1.420381
O2 C8 1.348068
O3 H28 0.969553
O3 C14 1.328023
O4 C14 1.207359
C5 H16 1.091385
C5 H17 1.091835
C5 C7 1.520353
C5 C6 1.521092
C6 H18 1.093696
C6 H19 1.091299
C7 H21 1.093967
C7 H20 1.094191
C7 C14 1.502693
C8 C9 1.404770
C8 C10 1.390986
C9 C12 1.497905
C9 C11 1.386590
C10 H22 1.081295
C10 C13 1.388999
C11 C15 1.387845
C11 H23 1.082600
C12 H24 1.089241
C12 H26 1.091443
C12 H25 1.091204
C13 C15 1.379743
C13 H27 1.081390

Solvation input

CPCM Dielectric -0.02228556Eh

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 -1112.99090464 Eh
Nuclear Repulsion 1059.28912432 Eh
Electronic Energy -2172.28002897 Eh
One Electron Energy -3627.87855387 Eh
Two Electron Energy 1455.59852490 Eh
Potential Energy -2222.47380634 Eh
Kinetic Energy 1109.48290170 Eh
Virial Ratio 2.00316184
Dispersion correction -0.011758721 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.67948 -17.18915 2.49032
y -0.36242 0.24351 -0.11891
z 8.29599 -8.13997 0.15602
μ [Debye] 6.34951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.99090464 Eh
Final Single Point Energy -1113.00266336
CPCM Dielectric -0.02228556 Eh
Nuclear Repulsion 1059.28912432 Eh
Dispersion correction -0.011758721 Eh

Report data Creative Commons License
This HTML file Creative Commons License