GENERAL INFO

Title: E005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200347
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C6H10O4
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C4 1.508431
C1 C14 1.499155
C1 H3 1.101475
C1 H2 1.100857
C4 C7 1.499149
C4 H5 1.101472
C4 H6 1.100859
C7 O9 1.341853
C7 O8 1.209132
O9 C10 1.423249
C10 H11 1.098422
C10 H12 1.098415
C10 H13 1.094250
C14 O16 1.341853
C14 O15 1.209131
O16 C17 1.423252
C17 H18 1.098429
C17 H19 1.098408
C17 H20 1.094249

Solvation input

CPCM Dielectric -0.01103091Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 2.2940

Total SCF energy

Value Units
Total Energy -535.62261602 Eh
Nuclear Repulsion 531.34588016 Eh
Electronic Energy -1066.96849619 Eh
One Electron Energy -1784.24992899 Eh
Two Electron Energy 717.28143280 Eh
Potential Energy -1069.65619058 Eh
Kinetic Energy 534.03357456 Eh
Virial Ratio 2.00297555

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00008 -0.00008 -0.00001
y 0.00003 0.00006 0.00009
z 0.26503 -0.13390 0.13114
μ [Debye] 0.33332

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -535.62261602 Eh
Final Single Point Energy -535.62261602
CPCM Dielectric -0.01103091 Eh
Nuclear Repulsion 531.34588016 Eh

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