GENERAL INFO

Title: C_38_P_1_38_F_1_P_1_38_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487150
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H11FP
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 1

Bond distances

Atom1 Atom2 Distance
C1 H8 1.084891
C1 F2 1.307477
C1 P3 1.650015
P3 C4 1.811698
P3 C6 1.812380
C4 H9 1.091747
C4 H10 1.092049
C4 C5 1.529135
C5 H12 1.088247
C5 H11 1.088397
C5 H13 1.088881
C6 C7 1.525341
C6 H14 1.092585
C6 H15 1.092400
C7 H18 1.088815
C7 H17 1.088717
C7 H16 1.088008

Total SCF energy

Value Units
Total Energy -637.03759100 Eh
Nuclear Repulsion 388.23571099 Eh
Electronic Energy -1025.27330199 Eh
One Electron Energy -1632.88202984 Eh
Two Electron Energy 607.60872785 Eh
Potential Energy -1271.39404095 Eh
Kinetic Energy 634.35644995 Eh
Virial Ratio 2.00422655

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.53205 -3.05061 0.48144
y -10.70330 9.89379 -0.80951
z -4.45056 4.29322 -0.15734
μ [Debye] 2.42718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -637.037591 Eh
Dispersion correction -0.00879408 Eh
Final Single Point Energy -637.0227158 Eh
Nuclear Repulsion 388.23571099 Eh
Zero point vibrational energy 0.15682992 Eh
Total enthalpy -636.85517194 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01249452 Eh
Rotational entropy 0.01371034 Eh
Translational entropy 0.01914256 Eh
Final entropy 0.04534741 Eh
Final Gibbs free energy -636.90051936 Eh

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