GENERAL INFO

Title: /Alcohols Benzyl_Alcohol_DFT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197850
Program: Orca 4.2.1 - RELEASE
Author: Ieritano, Christian
Formula: C7H7O
Calculation type: Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.420894
C1 C6 1.419844
C1 O14 1.302539
C2 C3 1.351806
C2 H7 1.083228
C3 C4 1.442322
C3 H8 1.083222
C4 C5 1.443497
C4 C11 1.349355
C5 C6 1.350519
C5 H9 1.083162
C6 H10 1.081256
C11 H13 1.083698
C11 H12 1.083693
O14 H15 0.964096

Total SCF energy

Value Units
Total Energy -345.92025710 Eh
Nuclear Repulsion 336.15145928 Eh
Electronic Energy -682.07171639 Eh
One Electron Energy -1122.18151596 Eh
Two Electron Energy 440.10979958 Eh
Potential Energy -690.35035467 Eh
Kinetic Energy 344.43009757 Eh
Virial Ratio 2.00432645
Dispersion correction -0.003629450 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.58403 2.93589 -0.64814
y -0.80816 0.22941 -0.57875
z -0.00006 0.00005 -0.00001
μ [Debye] 2.20865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -345.9202571 Eh
Nuclear Repulsion 336.15145928 Eh
Zero point vibrational energy 0.12368214 Eh
Dispersion correction -0.003629450 Eh

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