GENERAL INFO

Title: mcpa_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377815
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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 C10 1.735159
O2 C6 1.352557
O2 C12 1.401240
O3 C13 1.325315
O3 H22 0.969567
O4 C13 1.201101
C5 C6 1.400701
C5 C7 1.387628
C5 C9 1.497664
C6 C8 1.388491
C7 C10 1.387659
C7 H14 1.082639
C8 H15 1.082558
C8 C11 1.388422
C9 H16 1.090817
C9 H18 1.091947
C9 H17 1.089012
C10 C11 1.381256
C11 H19 1.081397
C12 C13 1.510824
C12 H21 1.095985
C12 H20 1.094000

Solvation input

CPCM Dielectric -0.02398632Eh

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 -1034.34516223 Eh
Nuclear Repulsion 846.93263230 Eh
Electronic Energy -1881.27779453 Eh
One Electron Energy -3099.06333972 Eh
Two Electron Energy 1217.78554518 Eh
Potential Energy -2065.61807338 Eh
Kinetic Energy 1031.27291115 Eh
Virial Ratio 2.00297909
Dispersion correction -0.008264014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.60376 10.21307 -1.39069
y 2.95340 -4.06944 -1.11605
z -2.17884 1.62599 -0.55286
μ [Debye] 4.74522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.34516223 Eh
Final Single Point Energy -1034.35342625
CPCM Dielectric -0.02398632 Eh
Nuclear Repulsion 846.9326323 Eh
Dispersion correction -0.008264014 Eh

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