GENERAL INFO

Title: C_37_P_1_37_O_P_1_37_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487144
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12OP2
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
O1 C2 1.204858
C2 P3 1.866564
C2 P6 1.867130
P3 C5 1.852003
P3 C4 1.840257
C4 H9 1.089542
C4 H11 1.088225
C4 H10 1.089617
C5 H12 1.089911
C5 H13 1.089424
C5 H14 1.089586
P6 C8 1.840949
P6 C7 1.852916
C7 H16 1.089471
C7 H15 1.090100
C7 H17 1.089273
C8 H19 1.089523
C8 H20 1.089522
C8 H18 1.088240

Total SCF energy

Value Units
Total Energy -954.31082911 Eh
Nuclear Repulsion 554.38922550 Eh
Electronic Energy -1508.70005461 Eh
One Electron Energy -2415.03382053 Eh
Two Electron Energy 906.33376592 Eh
Potential Energy -1905.41359173 Eh
Kinetic Energy 951.10276262 Eh
Virial Ratio 2.00337300

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.22635 0.17318 -0.05317
y -2.26742 1.67236 -0.59505
z -0.64454 0.46081 -0.18373
μ [Debye] 1.58872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -954.31082911 Eh
Dispersion correction -0.01174989 Eh
Final Single Point Energy -954.30308048 Eh
Nuclear Repulsion 554.3892255 Eh
Zero point vibrational energy 0.16656498 Eh
Total enthalpy -954.12339672 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01659732 Eh
Rotational entropy 0.01406683 Eh
Translational entropy 0.01944642 Eh
Final entropy 0.05011056 Eh
Final Gibbs free energy -954.17350728 Eh

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