GENERAL INFO

Title: C_13_P_1_13_O_P_1_13_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486832
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6N2O
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
N1 C2 1.380227
N1 H7 1.005691
N1 H6 1.005510
C2 O5 1.210753
C2 N3 1.370069
N3 H8 1.005399
N3 C4 1.442293
C4 H9 1.088379
C4 H11 1.087362
C4 H10 1.092898

Total SCF energy

Value Units
Total Energy -264.02613368 Eh
Nuclear Repulsion 183.56844128 Eh
Electronic Energy -447.59457496 Eh
One Electron Energy -722.79940464 Eh
Two Electron Energy 275.20482967 Eh
Potential Energy -526.21378243 Eh
Kinetic Energy 262.18764874 Eh
Virial Ratio 2.00701210

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.66508 2.87652 0.21145
y 0.76354 -0.49192 0.27161
z 3.08782 -1.60876 1.47907
μ [Debye] 3.85996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -264.02613368 Eh
Dispersion correction -0.00403002 Eh
Final Single Point Energy -264.0089177 Eh
Nuclear Repulsion 183.56844128 Eh
Zero point vibrational energy 0.09496117 Eh
Total enthalpy -263.90717155 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0049726 Eh
Rotational entropy 0.0120243 Eh
Translational entropy 0.01844638 Eh
Final entropy 0.03544328 Eh
Final Gibbs free energy -263.94261484 Eh

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