GENERAL INFO

Title: Int-A_D1_Opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485549
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H8NO
Calculation type: Geometry optimization Minimum
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.236702
C2 C8 1.456253
C2 N3 1.352667
N3 C4 1.449368
N3 H9 1.009811
C4 H10 1.097815
C4 C5 1.490410
C4 H11 1.097765
C5 C7 1.372283
C5 C6 1.488881
C6 H14 1.093958
C6 H13 1.093959
C6 H12 1.088297
C7 H15 1.084481
C7 C8 1.390059
C8 H16 1.079925

Solvation input

CPCM Dielectric -0.02153433351980Eh

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 -363.39591419777628 Eh
Nuclear Repulsion 357.84100593429491 Eh
Electronic Energy -721.21538326424684 Eh
One Electron Energy -1200.64510048138254 Eh
Two Electron Energy 479.42971721713576 Eh
Potential Energy -725.12915017178921 Eh
Kinetic Energy 361.73323597401293 Eh
Virial Ratio 2.00459642094895

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.750950646 6.888857285 -2.862093361
y -1.894347452 0.965843366 -0.928504087
z -1.076340194 0.629362924 -0.446977270
μ [Debye] 7.732033757

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -363.3959142 Eh
Dispersion correction -0.00035308 Eh
Final Single Point Energy -363.39722657 Eh
CPCM Dielectric -0.02153433 Eh
Nuclear Repulsion 357.84100593 Eh
Zero point vibrational energy 0.13135595 Eh
<S^2> 0.772 (expected value: 0.75)
Total enthalpy -363.25732863 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00798107 Eh
Rotational entropy 0.01328224 Eh
Translational entropy 0.01900798 Eh
Final entropy 0.04092574 Eh
Final Gibbs free energy -363.29825437 Eh

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