GENERAL INFO

Title: S_37_P_1_37_F_P_1_37_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487635
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2P2S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.753541
S2 F3 1.754356
S2 P7 2.194517
S2 P4 2.193826
P4 C6 1.836550
P4 C5 1.843165
C5 H10 1.086471
C5 H11 1.091075
C5 H12 1.089344
C6 H14 1.092349
C6 H13 1.087199
C6 H15 1.087569
P7 C8 1.835916
P7 C9 1.843880
C8 H17 1.092420
C8 H18 1.087163
C8 H16 1.087390
C9 H20 1.089475
C9 H19 1.086679
C9 H21 1.091023

Total SCF energy

Value Units
Total Energy -1438.55036257 Eh
Nuclear Repulsion 850.90468568 Eh
Electronic Energy -2289.45504824 Eh
One Electron Energy -3682.51244069 Eh
Two Electron Energy 1393.05739245 Eh
Potential Energy -2875.49684507 Eh
Kinetic Energy 1436.94648250 Eh
Virial Ratio 2.00111617
MP2 Energy -1439.47604219 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.16091 0.12269 -0.03822
y 1.02774 -0.75510 0.27264
z 0.56665 -0.43074 0.13591
μ [Debye] 0.78039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1438.55036257 Eh
Dispersion correction -0.02006423 Eh
Final Single Point Energy -1439.49610642 Eh
Nuclear Repulsion 850.90468568 Eh
MP2 Energy -1439.47604219 Eh

Report data Creative Commons License
This HTML file Creative Commons License