GENERAL INFO

Title: Toluene_r_NO_trip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473948
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C7H8NO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C2 1.082579
C2 C11 1.418281
C2 C3 1.360841
C3 H4 1.083353
C3 C5 1.434192
C5 C7 1.433641
C5 C6 1.473661
C6 H15 1.101938
C6 H13 1.089682
C6 H14 1.090047
C7 C9 1.360866
C7 H8 1.083318
C9 H10 1.082591
C9 C11 1.418625
C11 H12 1.084304
O16 N17 1.138778

Total SCF energy

Value Units
Total Energy -401.42392701 Eh
Nuclear Repulsion 391.35409383 Eh
Electronic Energy -792.77802085 Eh
One Electron Energy -1305.78706179 Eh
Two Electron Energy 513.00904094 Eh
Potential Energy -801.20812964 Eh
Kinetic Energy 399.78420262 Eh
Virial Ratio 2.00410152

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.82242 5.26129 -0.56112
y 4.04776 -2.76345 1.28431
z -0.70572 0.55038 -0.15533
μ [Debye] 3.58424

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -401.42392701 Eh
Dispersion correction -0.03086014 Eh
Final Single Point Energy -401.45478665 Eh
Nuclear Repulsion 391.35409383 Eh
Zero point vibrational energy 0.1325665 Eh
<S^2> 2.025 (expected value: 2)
Total enthalpy -401.31062864 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.01462948 Eh
Rotational entropy 0.01399859 Eh
Translational entropy 0.01915457 Eh
Final entropy 0.04881993 Eh
Final Gibbs free energy -401.35944945 Eh

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