GENERAL INFO

Title: /Substrates/6-OTf 6OTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494256
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C7H9F3O3S
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 C6 1.530808
C1 H9 1.100731
C1 H8 1.097773
C1 C2 1.500723
C2 C3 1.327791
C2 H7 1.087394
C3 O16 1.427282
C3 C4 1.492837
C4 H11 1.098113
C4 H10 1.097579
C4 C5 1.532973
C5 H13 1.095191
C5 H12 1.098201
C5 C6 1.529222
C6 H15 1.098285
C6 H14 1.095558
O16 S17 1.638301
S17 O18 1.450975
S17 O19 1.456758
S17 C20 1.904715
C20 F23 1.334995
C20 F21 1.333633
C20 F22 1.333575

Solvation input

CPCM Dielectric -0.00458291194778Eh

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 -1195.67423117390149 Eh
Nuclear Repulsion 1181.67307899870252 Eh
Electronic Energy -2377.79183229303953 Eh
One Electron Energy -3994.20953315530051 Eh
Two Electron Energy 1616.41770086226097 Eh
Potential Energy -2388.13743233542118 Eh
Kinetic Energy 1192.46320116151992 Eh
Virial Ratio 2.00269277073645

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 31.681751689 -30.322703656 1.359048033
y 5.540259626 -4.254708206 1.285551420
z 1.338285499 -1.517772805 -0.179487306
μ [Debye] 4.776869428

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.67423117 Eh
Final Single Point Energy -1195.67423117 Eh
CPCM Dielectric -0.00458291 Eh
Nuclear Repulsion 1181.673079 Eh

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