GENERAL INFO

Title: Se_1_P_1_1_O_P_1_1_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487900
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2OSe
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 0

Bond distances

Atom1 Atom2 Distance
Se1 O2 1.626753
Se1 H3 1.496666
Se1 H4 1.495324

Total SCF energy

Value Units
Total Energy -2476.63086393 Eh
Nuclear Repulsion 116.15262457 Eh
Electronic Energy -2592.78348851 Eh
One Electron Energy -3678.13281471 Eh
Two Electron Energy 1085.34932620 Eh
Potential Energy -4951.20765846 Eh
Kinetic Energy 2474.57679453 Eh
Virial Ratio 2.00083007

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.34323 -1.61489 -1.27166
y -0.19362 0.90702 0.71339
z -2.41208 2.76085 0.34877
μ [Debye] 3.81074

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2476.63086393 Eh
Dispersion correction -0.00086475 Eh
Final Single Point Energy -2476.6209941 Eh
Nuclear Repulsion 116.15262457 Eh
Zero point vibrational energy 0.0192814 Eh
Total enthalpy -2476.5977654 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00020799 Eh
Rotational entropy 0.00960697 Eh
Translational entropy 0.01882774 Eh
Final entropy 0.0286427 Eh
Final Gibbs free energy -2476.6264081 Eh

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