GENERAL INFO

Title: E049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200304
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H10O4
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 C8 1.491864
C1 O3 1.338652
C1 O2 1.208220
O3 C4 1.422807
C4 H6 1.098739
C4 H5 1.098033
C4 H7 1.094055
C8 C10 1.408704
C8 C9 1.396274
C9 C11 1.393548
C9 H14 1.092453
C10 C18 1.487056
C10 C12 1.399478
C11 C13 1.393980
C11 H15 1.092231
C12 C13 1.392750
C12 H16 1.091340
C13 H17 1.092111
C18 O20 1.338848
C18 O19 1.211304
O20 C21 1.424556
C21 H23 1.098092
C21 H22 1.098003
C21 H24 1.093808

Solvation input

CPCM Dielectric -0.01346082Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -688.05784620 Eh
Nuclear Repulsion 891.24980602 Eh
Electronic Energy -1579.30765222 Eh
One Electron Energy -2706.56505584 Eh
Two Electron Energy 1127.25740362 Eh
Potential Energy -1374.01233399 Eh
Kinetic Energy 685.95448779 Eh
Virial Ratio 2.00306632

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.38318 -4.37080 0.01238
y -1.74439 0.40605 -1.33834
z -2.66592 1.55441 -1.11151
μ [Debye] 4.42212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -688.0578462 Eh
Final Single Point Energy -688.0578462
CPCM Dielectric -0.01346082 Eh
Nuclear Repulsion 891.24980602 Eh

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