GENERAL INFO

Title: C_4_P_1_4_O_P_1_4_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487216
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H6O
Calculation type: Single point Minimum
Method: DFT ( PBEh-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 O8 1.202140
C1 H9 1.108889
C1 C2 1.475403
C2 C3 1.390623
C2 C7 1.393791
C3 H10 1.084183
C3 C4 1.385952
C4 C5 1.386867
C4 H11 1.081651
C5 C6 1.390841
C5 H12 1.082158
C6 H13 1.081833
C6 C7 1.382418
C7 H14 1.082147

Total SCF energy

Value Units
Total Energy -344.82482181 Eh
Nuclear Repulsion 322.57408987 Eh
Electronic Energy -667.39891168 Eh
One Electron Energy -1105.33206395 Eh
Two Electron Energy 437.93315227 Eh
Potential Energy -687.10177711 Eh
Kinetic Energy 342.27695530 Eh
Virial Ratio 2.00744387

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.94323 2.86965 -1.07358
y -1.83345 1.12951 -0.70395
z 0.71598 -0.54488 0.17110
μ [Debye] 3.29199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -344.82482181 Eh
Dispersion correction -0.00765215 Eh
Final Single Point Energy -344.8111275 Eh
Nuclear Repulsion 322.57408987 Eh
Zero point vibrational energy 0.1135169 Eh
Total enthalpy -344.69052575 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00526678 Eh
Rotational entropy 0.01323296 Eh
Translational entropy 0.01895542 Eh
Final entropy 0.03745517 Eh
Final Gibbs free energy -344.72798092 Eh

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