GENERAL INFO

Title: /Substrates/3-PyOTf 3PyOTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494252
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C6H4F3NO3S
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 C16 1.389406
C1 C2 1.385262
C1 O8 1.405467
C2 H5 1.084416
C2 C3 1.388954
C3 H6 1.085490
C3 C4 1.391749
C4 H7 1.088787
C4 N18 1.337018
O8 S9 1.656248
S9 O10 1.448986
S9 O11 1.455098
S9 C12 1.902388
C12 F14 1.334348
C12 F13 1.330920
C12 F15 1.331499
C16 H17 1.089530
C16 N18 1.332567

Solvation input

CPCM Dielectric -0.00668239443624Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -1209.33323122946649 Eh
Nuclear Repulsion 1126.30558381248761 Eh
Electronic Energy -2336.07237248859747 Eh
One Electron Energy -3902.35754880127706 Eh
Two Electron Energy 1566.28517631267982 Eh
Potential Energy -2415.49014732158912 Eh
Kinetic Energy 1206.15691609212263 Eh
Virial Ratio 2.00263341783724

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -16.675381249 15.872701847 -0.802679402
y 2.664180783 -2.331312618 0.332868165
z 2.673792882 -2.279347832 0.394445050
μ [Debye] 2.425629636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1209.33323123 Eh
Final Single Point Energy -1209.33323123 Eh
CPCM Dielectric -0.00668239 Eh
Nuclear Repulsion 1126.30558381 Eh

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