GENERAL INFO

Title: endothall_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375327
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10O5
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
O1 C6 1.425674
O1 C7 1.418481
O2 H22 0.969825
O2 C12 1.326613
O3 H23 0.970490
O3 C13 1.327470
O4 C12 1.205803
O5 C13 1.205548
C6 C10 1.532395
C6 H14 1.088086
C6 C8 1.534757
C7 H15 1.088731
C7 C11 1.532213
C7 C9 1.551651
C8 H16 1.094958
C8 C12 1.506371
C8 C9 1.544051
C9 C13 1.501660
C9 H17 1.093532
C10 C11 1.543940
C10 H19 1.089664
C10 H18 1.089977
C11 H21 1.090167
C11 H20 1.090041

Solvation input

CPCM Dielectric -0.03360715Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -687.13575093 Eh
Nuclear Repulsion 876.49846794 Eh
Electronic Energy -1563.63421886 Eh
One Electron Energy -2679.31475247 Eh
Two Electron Energy 1115.68053361 Eh
Potential Energy -1371.46650820 Eh
Kinetic Energy 684.33075728 Eh
Virial Ratio 2.00409889
Dispersion correction -0.010632940 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.45411 -3.09680 1.35731
y 5.75143 -6.40033 -0.64890
z -1.54748 1.68954 0.14206
μ [Debye] 3.84102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -687.13575093 Eh
Final Single Point Energy -687.14638387
CPCM Dielectric -0.03360715 Eh
Nuclear Repulsion 876.49846794 Eh
Dispersion correction -0.010632940 Eh

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