GENERAL INFO

Title: C_37_R_1_37_R_1_37_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487147
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12P2
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 2

Bond distances

Atom1 Atom2 Distance
C1 P2 1.786222
C1 H10 1.093234
C1 H8 1.088318
C1 H9 1.093942
P2 C3 1.601950
P2 C7 1.785910
C3 P4 1.601968
P4 C5 1.786723
P4 C6 1.786336
C5 H11 1.093648
C5 H13 1.093459
C5 H12 1.088369
C6 H16 1.088277
C6 H14 1.093601
C6 H15 1.093715
C7 H18 1.088273
C7 H19 1.093606
C7 H17 1.093720

Total SCF energy

Value Units
Total Energy -878.50651447 Eh
Nuclear Repulsion 437.99933295 Eh
Electronic Energy -1316.50584742 Eh
One Electron Energy -2051.85414595 Eh
Two Electron Energy 735.34829853 Eh
Potential Energy -1754.26725726 Eh
Kinetic Energy 875.76074279 Eh
Virial Ratio 2.00313530

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00338 -0.00137 0.00201
y 0.02937 -0.02110 0.00828
z 0.00777 -0.00909 -0.00132
μ [Debye] 0.02190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.50651447 Eh
Dispersion correction -0.00939394 Eh
Final Single Point Energy -878.49921744 Eh
Nuclear Repulsion 437.99933295 Eh
Zero point vibrational energy 0.16021676 Eh
Total enthalpy -878.32626002 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01650675 Eh
Rotational entropy 0.01401147 Eh
Translational entropy 0.01928679 Eh
Final entropy 0.04980501 Eh
Final Gibbs free energy -878.37606504 Eh

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