GENERAL INFO

Title: /Substrates/PhOTf PhOTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494248
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C7H5F3O3S
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 1.392311
C1 H7 1.085629
C1 C2 1.391371
C2 H8 1.084721
C2 C3 1.386272
C3 O12 1.415135
C3 C4 1.386204
C4 H9 1.084674
C4 C5 1.391248
C5 C6 1.392426
C5 H10 1.085653
C6 H11 1.085626
O12 S13 1.652766
S13 O14 1.455901
S13 C16 1.900964
S13 O15 1.455909
C16 F18 1.330383
C16 F19 1.333914
C16 F17 1.330463

Solvation input

CPCM Dielectric -0.00501346552267Eh

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 -1193.28627380886769 Eh
Nuclear Repulsion 1103.49584338244108 Eh
Electronic Energy -2297.21528909174185 Eh
One Electron Energy -3835.17657768123854 Eh
Two Electron Energy 1537.96128858949669 Eh
Potential Energy -2383.44831729564476 Eh
Kinetic Energy 1190.16204348677707 Eh
Virial Ratio 2.00262504617685

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -22.920701460 22.109712040 -0.810989420
y 0.021884004 0.030520077 0.052404081
z 5.921973351 -4.932285073 0.989688277
μ [Debye] 3.255023099

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1193.28627381 Eh
Final Single Point Energy -1193.28627381 Eh
CPCM Dielectric -0.00501347 Eh
Nuclear Repulsion 1103.49584338 Eh

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