GENERAL INFO

Title: E094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200259
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C12H14O3
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 C2 1.528654
C1 O6 1.345304
C1 O14 1.206390
C2 C3 1.523302
C2 C15 1.510374
C2 H7 1.108774
C3 C4 1.512678
C3 H9 1.103244
C3 H8 1.100020
C4 C5 1.502798
C4 H11 1.102773
C4 H10 1.099382
C5 O6 1.440014
C5 H13 1.102853
C5 H12 1.098131
C15 C17 1.401981
C15 C16 1.399410
C16 C18 1.393579
C16 H21 1.092811
C17 C19 1.390639
C17 H22 1.092526
C18 C20 1.401674
C18 H23 1.091107
C19 C20 1.400919
C19 H24 1.092230
C20 O25 1.352020
O25 C26 1.408050
C26 H27 1.102368
C26 H28 1.102315
C26 H29 1.095629

Solvation input

CPCM Dielectric -0.01868958Eh

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 -691.40885692 Eh
Nuclear Repulsion 974.37656301 Eh
Electronic Energy -1665.78541993 Eh
One Electron Energy -2873.48111564 Eh
Two Electron Energy 1207.69569571 Eh
Potential Energy -1380.60390699 Eh
Kinetic Energy 689.19505007 Eh
Virial Ratio 2.00321216

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.59492 -0.03919 0.55573
y -5.46205 3.97543 -1.48662
z 3.46846 -2.49462 0.97385
μ [Debye] 4.73298

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.40885692 Eh
Final Single Point Energy -691.40885692
CPCM Dielectric -0.01868958 Eh
Nuclear Repulsion 974.37656301 Eh

Report data Creative Commons License
This HTML file Creative Commons License