GENERAL INFO

Title: /Substrates/5-OTf 5OTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494254
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C6H7F3O3S
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 O13 1.405464
C1 C5 1.499780
C1 C2 1.328587
C2 C3 1.503445
C2 H6 1.084322
C3 C4 1.552088
C3 H8 1.095694
C3 H7 1.099845
C4 H9 1.092887
C4 C5 1.544466
C4 H10 1.094554
C5 H12 1.093755
C5 H11 1.099812
O13 S14 1.649075
S14 O16 1.450240
S14 C17 1.901765
S14 O15 1.456146
C17 F19 1.334851
C17 F20 1.331603
C17 F18 1.333433

Solvation input

CPCM Dielectric -0.00402487340388Eh

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 -1156.35468202455013 Eh
Nuclear Repulsion 1058.69560999556188 Eh
Electronic Energy -2215.46839163095774 Eh
One Electron Energy -3696.37983250912794 Eh
Two Electron Energy 1480.91144087817042 Eh
Potential Energy -2309.65175042997225 Eh
Kinetic Energy 1153.29706840542212 Eh
Virial Ratio 2.00265119343740

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 25.665980439 -24.202779179 1.463201260
y 6.969085248 -7.156097320 -0.187012072
z -2.625834178 3.367753663 0.741919485
μ [Debye] 4.196951069

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1156.35468202 Eh
Final Single Point Energy -1156.35468202 Eh
CPCM Dielectric -0.00402487 Eh
Nuclear Repulsion 1058.69561 Eh

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