GENERAL INFO

Title: /PFPeS/Pathway_V/Product Pathway_V_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472078
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )

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 F4 1.325698
C1 C5 1.520784
C1 C2 1.329855
C2 C6 1.503534
C2 F10 1.336878
F3 C8 1.331700
C5 F12 1.329191
C5 F14 1.366127
C5 F13 1.330768
C6 F7 1.365001
C6 F9 1.352560
C6 C8 1.557582
C8 F16 1.324278
C8 F15 1.349920
F11 S17 1.654663
S17 O19 1.443487
S17 O18 1.442970
S17 O20 1.453075

Total SCF energy

Value Units
Total Energy -1912.74067798527972 Eh
Nuclear Repulsion 2268.06610528390911 Eh
Electronic Energy -4180.80678006747348 Eh
One Electron Energy -7196.06871146565118 Eh
Two Electron Energy 3015.26193139817769 Eh
Potential Energy -3820.22210230979090 Eh
Kinetic Energy 1907.48142432451095 Eh
Virial Ratio 2.00275717162626

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 6.483804378 -9.759295210 -3.275490832
y 4.734874532 -6.585185954 -1.850311421
z -3.283465502 4.904901217 1.621435715
μ [Debye] 10.412548127

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.74067799 Eh
Dispersion correction -0.03655453 Eh
Final Single Point Energy -1912.81253793 Eh
Nuclear Repulsion 2268.06610528 Eh
Zero point vibrational energy 0.07463176 Eh
<S^2> 0 (expected value: 0)
Total enthalpy -1912.68596803 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03124303 Eh
Rotational entropy 0.01609116 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.067976 Eh
Final Gibbs free energy -1912.74618148 Eh

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