GENERAL INFO

Title: nbd_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485700
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: C7H8
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.540512
C1 C4 1.332403
C1 H5 1.083219
C2 C7 1.557213
C2 C10 1.540395
C2 H14 1.091332
C3 C4 1.540634
C3 H15 1.091332
C3 C7 1.557218
C3 C12 1.540407
C4 H6 1.083212
C7 H8 1.094652
C7 H9 1.094662
C10 H11 1.083217
C10 C12 1.332361
C12 H13 1.083223

Total SCF energy

Value Units
Total Energy -271.38859802664081 Eh
Nuclear Repulsion 288.26575519135486 Eh
Electronic Energy -559.65435321799566 Eh
One Electron Energy -935.79167086334758 Eh
Two Electron Energy 376.13731764535191 Eh
Potential Energy -541.52473974290183 Eh
Kinetic Energy 270.13614171626102 Eh
Virial Ratio 2.00463638927551

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.588459711 -0.575859598 0.012600113
y 0.134469041 -0.131591597 0.002877445
z 0.909502541 -0.890275905 0.019226636
μ [Debye] 0.058885624

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -271.38859803 Eh
Dispersion correction -0.0046331 Eh
Final Single Point Energy -271.40537212 Eh
Nuclear Repulsion 288.26575519 Eh
Zero point vibrational energy 0.12793273 Eh
Total enthalpy -271.27161181 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00271056 Eh
Rotational entropy 0.01248569 Eh
Translational entropy 0.01875532 Eh
Final entropy 0.03395157 Eh
Final Gibbs free energy -271.30556339 Eh

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