GENERAL INFO

Title: mcpa_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377817
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 1.735450
O2 C6 1.349547
O2 C12 1.401375
O3 C13 1.317257
O3 H22 0.970225
O4 C13 1.205380
C5 C6 1.403392
C5 C7 1.385334
C5 C9 1.497620
C6 C8 1.388546
C7 H14 1.082503
C7 C10 1.388836
C8 C11 1.390089
C8 H15 1.081518
C9 H18 1.088863
C9 H17 1.091363
C9 H16 1.090938
C10 C11 1.379434
C11 H19 1.081309
C12 C13 1.507420
C12 H21 1.095900
C12 H20 1.097588

Solvation input

CPCM Dielectric -0.02365692Eh

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 -1034.34700542 Eh
Nuclear Repulsion 842.66583838 Eh
Electronic Energy -1877.01284381 Eh
One Electron Energy -3090.10824641 Eh
Two Electron Energy 1213.09540260 Eh
Potential Energy -2065.62212381 Eh
Kinetic Energy 1031.27511838 Eh
Virial Ratio 2.00297873
Dispersion correction -0.007974452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.67760 9.96610 -0.71151
y 4.19072 -3.77872 0.41200
z -2.02172 1.72245 -0.29928
μ [Debye] 2.22396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.34700542 Eh
Final Single Point Energy -1034.35497988
CPCM Dielectric -0.02365692 Eh
Nuclear Repulsion 842.66583838 Eh
Dispersion correction -0.007974452 Eh

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