GENERAL INFO

Title: Toluene_r_NO_sing
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473947
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 1
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C2 1.083107
C2 C11 1.399417
C2 C3 1.378869
C3 C5 1.415333
C3 H4 1.084350
C5 C7 1.415375
C5 C6 1.498459
C6 H15 1.090445
C6 H13 1.090464
C6 H14 1.093515
C7 C9 1.378884
C7 H8 1.084356
C9 H10 1.083100
C9 C11 1.399384
C11 H12 1.083740
O16 N17 1.088998

Total SCF energy

Value Units
Total Energy -401.37826553 Eh
Nuclear Repulsion 390.05357333 Eh
Electronic Energy -791.43183887 Eh
One Electron Energy -1303.24085405 Eh
Two Electron Energy 511.80901518 Eh
Potential Energy -800.49216528 Eh
Kinetic Energy 399.11389975 Eh
Virial Ratio 2.00567348

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.50655 5.93164 0.42508
y 2.05101 -2.80168 -0.75066
z -0.15616 0.19092 0.03476
μ [Debye] 2.19450

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -401.37826553 Eh
Dispersion correction -0.03559845 Eh
Final Single Point Energy -401.48594193 Eh
Nuclear Repulsion 390.05357333 Eh
Zero point vibrational energy 0.13685868 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -401.26682011 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01051276 Eh
Rotational entropy 0.01351873 Eh
Translational entropy 0.01915457 Eh
Final entropy 0.04318607 Eh
Final Gibbs free energy -401.30704064 Eh

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