GENERAL INFO

Title: /housane_references REF11_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479094
Program: Orca 6.1.0 - RELEASE
Author: Hölter, Niklas
Formula: C9H12O4
Calculation type: Single point
Method: DFT ( M062X )

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 C2 1.209407
C2 C3 1.477580
C2 O12 1.329159
C3 C11 1.522024
C3 C5 1.555404
C3 C4 1.490638
C4 C5 1.490333
C4 H14 1.083812
C4 H15 1.080039
C5 C6 1.477918
C5 C10 1.522060
C6 O7 1.329103
C6 O9 1.209350
O7 C8 1.431929
C8 H17 1.088731
C8 H16 1.088595
C8 H18 1.085252
C10 C11 1.552502
C10 H19 1.086659
C10 H20 1.089236
C11 H22 1.086689
C11 H21 1.089244
O12 C13 1.431870
C13 H23 1.088715
C13 H25 1.088584
C13 H24 1.085258

Solvation input

CPCM Dielectric -0.01770628583346Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -651.10891669566433 Eh
Nuclear Repulsion 853.19927958463893 Eh
Electronic Energy -1504.29048733329182 Eh
One Electron Energy -2580.57388130422669 Eh
Two Electron Energy 1076.28339397093487 Eh
Potential Energy -1299.70009611884961 Eh
Kinetic Energy 648.59117942318539 Eh
Virial Ratio 2.00388185555455

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.566098918 0.085088627 -0.481010291
y 1.799097860 -1.315325036 0.483772824
z -2.181747763 0.688916235 -1.492831527
μ [Debye] 4.171920674

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -651.1089167 Eh
Dispersion correction -0.00123235 Eh
Final Single Point Energy -651.11014905 Eh
CPCM Dielectric -0.01770629 Eh
Nuclear Repulsion 853.19927958 Eh

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