GENERAL INFO

Title: 1a_S0_Opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485533
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H7NO
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

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 C2 1.235983
C2 C8 1.440616
C2 N3 1.377274
N3 C4 1.362164
N3 H9 1.012293
C4 C5 1.356164
C4 H10 1.081643
C5 C7 1.424872
C5 C6 1.500294
C6 H11 1.089175
C6 H13 1.091453
C6 H12 1.091431
C7 C8 1.357724
C7 H14 1.085091
C8 H15 1.081220

Solvation input

CPCM Dielectric -0.02119139647270Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -362.83815726108770 Eh
Nuclear Repulsion 349.06064371635614 Eh
Electronic Energy -711.87760767648592 Eh
One Electron Energy -1182.34925658250268 Eh
Two Electron Energy 470.47164890601675 Eh
Potential Energy -724.03423055099620 Eh
Kinetic Energy 361.19607328990844 Eh
Virial Ratio 2.00454623981989

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.141689353 6.605063043 -2.536626310
y 0.316182739 0.521169975 0.837352714
z 0.734264858 -0.380254036 0.354010822
μ [Debye] 6.849169974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -362.83815726 Eh
Dispersion correction -0.00030482 Eh
Final Single Point Energy -362.83926051 Eh
CPCM Dielectric -0.0211914 Eh
Nuclear Repulsion 349.06064372 Eh
Zero point vibrational energy 0.12226659 Eh
Total enthalpy -362.70922596 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0064438 Eh
Rotational entropy 0.01322437 Eh
Translational entropy 0.01899496 Eh
Final entropy 0.03866312 Eh
Final Gibbs free energy -362.74788908 Eh

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