GENERAL INFO

Title: /Substrates/8-OTf 8OTf_B_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494264
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 C15 1.528560
C1 H11 1.097833
C1 C2 1.544391
C1 H7 1.098463
C2 H12 1.092061
C2 H8 1.095267
C2 C4 1.503088
C3 H13 1.096985
C3 H9 1.092920
C3 C18 1.540166
C3 C5 1.530430
C4 H21 1.087752
C4 C6 1.330756
C5 H14 1.099471
C5 C6 1.496798
C5 H10 1.099957
C6 O22 1.442269
C15 H17 1.097219
C15 H16 1.097666
C15 C18 1.532964
C18 H20 1.098958
C18 H19 1.098149
O22 S23 1.634188
S23 O26 1.451233
S23 C24 1.906335
S23 O25 1.458107
C24 F29 1.335413
C24 F28 1.333623
C24 F27 1.334022

Solvation input

CPCM Dielectric -0.00477185811479Eh

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 -1274.28026037177301 Eh
Nuclear Repulsion 1455.85901876550315 Eh
Electronic Energy -2730.63739923417506 Eh
One Electron Energy -4646.16548113769477 Eh
Two Electron Energy 1915.52808190351971 Eh
Potential Energy -2545.04172841986519 Eh
Kinetic Energy 1270.76146804809218 Eh
Virial Ratio 2.00276904235150

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 39.870473092 -38.183727503 1.686745590
y 4.628884628 -5.106864846 -0.477980218
z 1.580774369 -2.219952615 -0.639178246
μ [Debye] 4.743109899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1274.28026037 Eh
Final Single Point Energy -1274.28026037 Eh
CPCM Dielectric -0.00477186 Eh
Nuclear Repulsion 1455.85901877 Eh

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