GENERAL INFO

Title: S_37_P_1_37_F_P_1_37_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487634
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2P2S
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
F1 S2 1.753540
S2 F3 1.754356
S2 P7 2.194517
S2 P4 2.193827
P4 C6 1.836549
P4 C5 1.843165
C5 H10 1.086471
C5 H11 1.091075
C5 H12 1.089345
C6 H14 1.092348
C6 H13 1.087199
C6 H15 1.087569
P7 C8 1.835916
P7 C9 1.843879
C8 H17 1.092419
C8 H18 1.087163
C8 H16 1.087390
C9 H20 1.089475
C9 H19 1.086678
C9 H21 1.091024

Total SCF energy

Value Units
Total Energy -1438.26990386 Eh
Nuclear Repulsion 850.87494391 Eh
Electronic Energy -2289.14484776 Eh
One Electron Energy -3681.99175617 Eh
Two Electron Energy 1392.84690841 Eh
Potential Energy -2872.32037121 Eh
Kinetic Energy 1434.05046736 Eh
Virial Ratio 2.00294232

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.16091 0.13291 -0.02800
y 1.02774 -0.83844 0.18930
z 0.56665 -0.46961 0.09704
μ [Debye] 0.54536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1438.26990386 Eh
Dispersion correction -0.01293211 Eh
Final Single Point Energy -1438.25544544 Eh
Nuclear Repulsion 850.87494391 Eh

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