GENERAL INFO

Title: SP_EFEIref_obn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120485
Program: Orca 6.1.x - STABLE
Author: García-Padilla, Eduardo
Formula: C8H9O
Calculation type: Geometry optimization
Method: DFT ( b3lyp )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.109020
C1 C5 1.528663
C1 H3 1.109006
C1 O4 1.371374
C5 C6 1.402435
C5 C7 1.402475
C6 C8 1.394817
C6 H9 1.093197
C7 H11 1.093198
C7 C10 1.394788
C8 H13 1.093639
C8 C12 1.405739
C10 H14 1.093636
C10 C12 1.405749
C12 C15 1.506582
C15 H18 1.100612
C15 H17 1.100618
C15 H16 1.104562

Solvation input

CPCM Dielectric -0.00770352317228Eh

Parameters:
Epsilon 3.9000
Refrac 1.4910
Epsilon function type CPCM

Radii (Å):
C 2.0400
H 1.3200
O 1.8240

Total SCF energy

Value Units
Total Energy -385.34332690859071 Eh
Nuclear Repulsion 406.16784721236843 Eh
Electronic Energy -791.50346837938935 Eh
One Electron Energy -1325.84807836559685 Eh
Two Electron Energy 534.34460998620750 Eh
Potential Energy -768.66777713283341 Eh
Kinetic Energy 383.32445022424264 Eh
Virial Ratio 2.00526675687702

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.626397692 0.757322013 -0.869075680
y -6.615775634 5.420478141 -1.195297494
z -0.006363695 0.003629694 -0.002734001
μ [Debye] 3.756392294

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -385.34332691 Eh
Dispersion correction -0.03066595 Eh
Final Single Point Energy -385.37399286 Eh
CPCM Dielectric -0.00770352 Eh
Nuclear Repulsion 406.16784721 Eh
<S^2> 0.756 (expected value: 0.75)

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