GENERAL INFO

Title: S_11_P_1_11_O_P_1_11_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487301
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3OS
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 S2 1.485990
S2 C7 1.791209
S2 C3 1.861937
C3 F6 1.325216
C3 F5 1.329740
C3 F4 1.321326
C7 C12 1.385169
C7 C8 1.386476
C8 H13 1.082871
C8 C9 1.385991
C9 H14 1.081520
C9 C10 1.387934
C10 H15 1.081889
C10 C11 1.387992
C11 C12 1.385794
C11 H16 1.081650
C12 H17 1.081984

Total SCF energy

Value Units
Total Energy -1040.90231105 Eh
Nuclear Repulsion 852.50501188 Eh
Electronic Energy -1893.40732294 Eh
One Electron Energy -3128.65376621 Eh
Two Electron Energy 1235.24644327 Eh
Potential Energy -2077.13798054 Eh
Kinetic Energy 1036.23566948 Eh
Virial Ratio 2.00450346

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.57021 16.29308 -1.27712
y -0.31648 0.20905 -0.10742
z -1.40118 2.36106 0.95987
μ [Debye] 4.07001

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1040.90231105 Eh
Dispersion correction -0.01083634 Eh
Final Single Point Energy -1040.87516525 Eh
Nuclear Repulsion 852.50501188 Eh

Report data Creative Commons License
This HTML file Creative Commons License