GENERAL INFO

Title: Benzene_r_NO_H2O_sing
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473939
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C6H8NO2
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 1.083078
C2 C3 1.397475
C2 C11 1.382048
C3 C5 1.399725
C3 H4 1.083935
C5 H6 1.083073
C5 C7 1.381251
C7 C9 1.405717
C7 H8 1.083463
C9 C11 1.405016
C9 H10 1.083751
C11 H12 1.082424
O13 N14 1.080763
O15 H17 0.961185
O15 H16 0.961188

Total SCF energy

Value Units
Total Energy -438.58581371 Eh
Nuclear Repulsion 420.67077816 Eh
Electronic Energy -859.25659187 Eh
One Electron Energy -1416.37929724 Eh
Two Electron Energy 557.12270537 Eh
Potential Energy -875.48235234 Eh
Kinetic Energy 436.89653863 Eh
Virial Ratio 2.00386653

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.54421 -1.86129 0.68292
y -2.01741 3.14538 1.12797
z 0.50247 -0.53502 -0.03256
μ [Debye] 3.35262

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -438.58581371 Eh
Dispersion correction -0.03189327 Eh
Final Single Point Energy -438.62138981 Eh
Nuclear Repulsion 420.67077816 Eh
Zero point vibrational energy 0.13303874 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -438.47374411 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01494027 Eh
Rotational entropy 0.01375267 Eh
Translational entropy 0.01920008 Eh
Final entropy 0.04789301 Eh
Final Gibbs free energy -438.51989226 Eh

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