GENERAL INFO

Title: /Substrates/2-PyOTf 2PyOTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494250
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 C5 1.389217
C1 H6 1.088322
C1 N18 1.339189
C2 O10 1.409534
C2 C3 1.388446
C2 N18 1.315058
C3 C4 1.388068
C3 H7 1.083719
C4 C5 1.391852
C4 H8 1.085710
C5 H9 1.085029
O10 S11 1.648897
S11 O13 1.449589
S11 O12 1.456069
S11 C14 1.905425
C14 F17 1.327622
C14 F15 1.335030
C14 F16 1.331364

Solvation input

CPCM Dielectric -0.00668808847007Eh

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 -1209.34258987741896 Eh
Nuclear Repulsion 1130.73263092216598 Eh
Electronic Energy -2340.50828074153378 Eh
One Electron Energy -3911.97698146773155 Eh
Two Electron Energy 1571.46870072619777 Eh
Potential Energy -2415.51192745556000 Eh
Kinetic Energy 1206.16933757814127 Eh
Virial Ratio 2.00263085140736

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -17.852622860 15.780861080 -2.071761780
y 3.020709720 -3.480526090 -0.459816370
z 4.555515185 -4.415669590 0.139845595
μ [Debye] 5.405840125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1209.34258988 Eh
Final Single Point Energy -1209.34258988 Eh
CPCM Dielectric -0.00668809 Eh
Nuclear Repulsion 1130.73263092 Eh

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