GENERAL INFO

Title: E089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200264
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
O1 C3 1.439613
O1 C2 1.351354
C2 C5 1.516729
C2 O9 1.203172
C3 C4 1.512795
C3 H10 1.102228
C3 H8 1.097046
C4 C5 1.522229
C4 H7 1.102198
C4 H11 1.097313
C5 C12 1.518358
C5 H6 1.107834
C12 C15 1.506225
C12 H13 1.104727
C12 H14 1.103317
C15 C16 1.406268
C15 C17 1.396184
C16 C18 1.386659
C16 H21 1.094650
C17 C19 1.398342
C17 H22 1.092014
C18 C20 1.403779
C18 H23 1.092361
C19 C20 1.398211
C19 H24 1.091071
C20 O25 1.352991
O25 C26 1.407431
C26 H27 1.102568
C26 H28 1.102468
C26 H29 1.095674

Solvation input

CPCM Dielectric -0.01941833Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -691.41372293 Eh
Nuclear Repulsion 959.45532740 Eh
Electronic Energy -1650.86905034 Eh
One Electron Energy -2843.61347501 Eh
Two Electron Energy 1192.74442468 Eh
Potential Energy -1380.62298673 Eh
Kinetic Energy 689.20926380 Eh
Virial Ratio 2.00319853

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.27011 -1.09642 -0.82631
y 2.62664 -1.74685 0.87979
z 5.52058 -3.79019 1.73039
μ [Debye] 5.36258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.41372293 Eh
Final Single Point Energy -691.41372293
CPCM Dielectric -0.01941833 Eh
Nuclear Repulsion 959.4553274 Eh

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