GENERAL INFO

Title: /PFPeS/Pathway_II/Product Pathway_II_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472048
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 C2 1.517139
C1 F3 1.343455
C1 F4 1.347309
C1 C5 1.559168
C2 C6 1.326231
C2 F11 1.329140
C5 F12 1.338757
C5 F14 1.342845
C5 F13 1.338534
C6 F7 1.335236
C6 C8 1.507930
C8 F16 1.335450
C8 F15 1.365866
C8 F10 1.331572
F9 S17 1.659367
S17 O19 1.443420
S17 O20 1.442796
S17 O18 1.452711

Total SCF energy

Value Units
Total Energy -1912.77673521626070 Eh
Nuclear Repulsion 2190.55126005297734 Eh
Electronic Energy -4103.32798993011784 Eh
One Electron Energy -7040.06025192943434 Eh
Two Electron Energy 2936.73226199931605 Eh
Potential Energy -3820.13613481320681 Eh
Kinetic Energy 1907.35939959694633 Eh
Virial Ratio 2.00284022802439

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 3.932750921 -6.049646816 -2.116895894
y -7.411185396 11.035513575 3.624328178
z -3.688518135 5.068578947 1.380060812
μ [Debye] 11.230482460

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.77673522 Eh
Dispersion correction -0.03577035 Eh
Final Single Point Energy -1912.81330595 Eh
Nuclear Repulsion 2190.55126005 Eh
Zero point vibrational energy 0.07441088 Eh
<S^2> -0 (expected value: 0)
Total enthalpy -1912.72074997 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03172164 Eh
Rotational entropy 0.01618739 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06855083 Eh
Final Gibbs free energy -1912.78011511 Eh

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