GENERAL INFO

Title: /Substrates/7-OTf 7OTf_chair_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494260
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C8H11F3O3S
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 C2 1.328152
C1 O15 1.431162
C1 C4 1.498900
C2 C3 1.503573
C2 H10 1.087416
C3 H11 1.101456
C3 H8 1.094647
C3 C5 1.537416
C4 H26 1.093077
C4 C6 1.535601
C4 H25 1.101263
C5 H24 1.097438
C5 H23 1.098294
C5 C7 1.530398
C6 H9 1.096916
C6 H12 1.096693
C6 C7 1.529933
C7 H13 1.100619
C7 H14 1.097446
O15 S16 1.637665
S16 O18 1.450856
S16 C19 1.906413
S16 O17 1.457476
C19 F21 1.333954
C19 F22 1.333714
C19 F20 1.334902

Solvation input

CPCM Dielectric -0.00457076004017Eh

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 -1234.97653440380941 Eh
Nuclear Repulsion 1319.72589513564685 Eh
Electronic Energy -2555.17392710488048 Eh
One Electron Energy -4322.10781760720965 Eh
Two Electron Energy 1766.93389050232918 Eh
Potential Energy -2466.59001950328866 Eh
Kinetic Energy 1231.61348509947925 Eh
Virial Ratio 2.00273060448348

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 22.248864363 -20.566478895 1.682385467
y 14.706302737 -13.956520197 0.749782540
z 23.390396489 -23.058961278 0.331435211
μ [Debye] 4.756928621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.9765344 Eh
Final Single Point Energy -1234.9765344 Eh
CPCM Dielectric -0.00457076 Eh
Nuclear Repulsion 1319.72589514 Eh

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