GENERAL INFO

Title: S_37_R_1_37_R_1_37_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487639
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12P2S
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 P2 1.776844
C1 H9 1.089560
C1 H10 1.097409
C1 H8 1.097001
P2 S3 1.916311
P2 C7 1.776188
P4 C6 1.815650
P4 C5 1.814681
C5 H11 1.099504
C5 H12 1.088578
C5 H13 1.089382
C6 H14 1.088643
C6 H16 1.099507
C6 H15 1.089296
C7 H17 1.097381
C7 H19 1.096577
C7 H18 1.089920

Total SCF energy

Value Units
Total Energy -1238.26721585 Eh
Nuclear Repulsion 548.94466143 Eh
Electronic Energy -1787.21187728 Eh
One Electron Energy -2769.19711743 Eh
Two Electron Energy 981.98524014 Eh
Potential Energy -2473.60700707 Eh
Kinetic Energy 1235.33979122 Eh
Virial Ratio 2.00236973

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.33823 2.26519 1.92696
y -1.51957 1.38249 -0.13707
z 0.26800 0.17763 0.44562
μ [Debye] 5.03926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1238.26721585 Eh
Dispersion correction -0.01051193 Eh
Final Single Point Energy -1238.26079075 Eh
Nuclear Repulsion 548.94466143 Eh
Zero point vibrational energy 0.15566258 Eh
Total enthalpy -1238.09158772 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0180867 Eh
Rotational entropy 0.01416186 Eh
Translational entropy 0.01948412 Eh
Final entropy 0.05173269 Eh
Final Gibbs free energy -1238.14332041 Eh

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