GENERAL INFO

Title: Se_37_R_1_37_R_1_37_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488131
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12P2Se
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 1.821717
C1 H10 1.089126
C1 H8 1.098821
C1 H9 1.088644
P2 C7 1.821129
Se3 P4 2.057738
P4 C5 1.781065
P4 C6 1.781056
C5 H11 1.089544
C5 H12 1.096699
C5 H13 1.096574
C6 H14 1.096799
C6 H15 1.096681
C6 H16 1.089342
C7 H18 1.088653
C7 H17 1.098570
C7 H19 1.089199

Total SCF energy

Value Units
Total Energy -3240.99340414 Eh
Nuclear Repulsion 764.74002233 Eh
Electronic Energy -4005.73342647 Eh
One Electron Energy -5987.89090075 Eh
Two Electron Energy 1982.15747428 Eh
Potential Energy -6477.87688553 Eh
Kinetic Energy 3236.88348139 Eh
Virial Ratio 2.00126972

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.15189 -4.75211 -1.60022
y 5.68972 -4.94640 0.74333
z -12.29656 10.99686 -1.29970
μ [Debye] 5.57024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3240.99340414 Eh
Dispersion correction -0.01057234 Eh
Final Single Point Energy -3240.98622729 Eh
Nuclear Repulsion 764.74002233 Eh
Zero point vibrational energy 0.15536846 Eh
Total enthalpy -3240.81717754 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01825169 Eh
Rotational entropy 0.01434411 Eh
Translational entropy 0.01986033 Eh
Final entropy 0.05245613 Eh
Final Gibbs free energy -3240.86963367 Eh

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