GENERAL INFO

Title: /Substrates/8-OTf 8OTf_A_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494262
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C9H13F3O3S
Calculation type: Single point
Method: DFT ( wb97m-v )

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 H11 1.098150
C1 H7 1.098328
C1 C2 1.542050
C1 C15 1.537191
C2 H12 1.095749
C2 H8 1.098044
C2 C4 1.503997
C3 C18 1.533719
C3 H13 1.097983
C3 H9 1.098532
C3 C5 1.541554
C4 C6 1.327270
C4 H21 1.087300
C5 H10 1.095916
C5 C6 1.487434
C5 H14 1.095343
C6 O22 1.427844
C15 H17 1.100245
C15 C18 1.542951
C15 H16 1.096866
C18 H20 1.095603
C18 H19 1.096734
O22 S23 1.640589
S23 O26 1.457051
S23 O25 1.453878
S23 C24 1.898155
C24 F27 1.334055
C24 F29 1.335692
C24 F28 1.331046

Solvation input

CPCM Dielectric -0.00444469620591Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 2.2940
S 2.4900
F 1.7300

Total SCF energy

Value Units
Total Energy -1274.28058385874670 Eh
Nuclear Repulsion 1446.79749470277966 Eh
Electronic Energy -2721.57712420417465 Eh
One Electron Energy -4628.22118834396861 Eh
Two Electron Energy 1906.64406413979395 Eh
Potential Energy -2545.04332859821943 Eh
Kinetic Energy 1270.76274473947274 Eh
Virial Ratio 2.00276828946539

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 43.411359447 -42.113384574 1.297974872
y 3.149768361 -4.019718921 -0.869950560
z 0.649231629 -0.498422339 0.150809290
μ [Debye] 3.990134051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1274.28058386 Eh
Final Single Point Energy -1274.28058386 Eh
CPCM Dielectric -0.0044447 Eh
Nuclear Repulsion 1446.7974947 Eh

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