GENERAL INFO

Title: /Substrates/7-OTf 7OTf_boat_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494258
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 C4 1.504364
C1 C2 1.328343
C1 H26 1.087607
C2 O18 1.433515
C2 C3 1.493762
C3 H12 1.099522
C3 H8 1.099948
C3 C5 1.536395
C4 C6 1.539453
C4 H10 1.096731
C4 H13 1.094527
C5 H14 1.095670
C5 H9 1.095965
C5 C7 1.534251
C6 H15 1.096625
C6 H11 1.097552
C6 C7 1.539554
C7 H16 1.095998
C7 H17 1.097788
O18 S19 1.642746
S19 O21 1.452722
S19 O20 1.456831
S19 C22 1.898484
C22 F25 1.336422
C22 F23 1.333757
C22 F24 1.331898

Solvation input

CPCM Dielectric -0.00474170711035Eh

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 -1234.97198885468470 Eh
Nuclear Repulsion 1294.59335000840269 Eh
Electronic Energy -2530.03735831259155 Eh
One Electron Energy -4271.91022357701331 Eh
Two Electron Energy 1741.87286526442176 Eh
Potential Energy -2466.57752055302672 Eh
Kinetic Energy 1231.60553169834202 Eh
Virial Ratio 2.00273338911664

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -21.496545134 21.202026592 -0.294518543
y 28.522522930 -26.818027941 1.704494989
z 18.401697814 -17.973900356 0.427797458
μ [Debye] 4.529149542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.97198885 Eh
Final Single Point Energy -1234.97198885 Eh
CPCM Dielectric -0.00474171 Eh
Nuclear Repulsion 1294.59335001 Eh

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