GENERAL INFO

Title: Phosphocreatine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285833
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C4H11N3O5P
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C4 1.521973
C1 N8 1.457399
C1 H2 1.092577
C1 H3 1.086578
C4 O5 1.320284
C4 O7 1.203691
O5 H6 0.966564
N8 C20 1.461392
N8 C24 1.336171
N9 P10 1.698133
N9 C24 1.357853
N9 H19 1.007408
P10 O15 1.569610
P10 O16 1.565374
P10 O14 1.456782
N11 C24 1.317679
N11 H13 1.016161
N11 H12 1.015851
O15 H18 0.961827
O16 H17 0.961974
C20 H23 1.092011
C20 H21 1.087776
C20 H22 1.087212

Total SCF energy

Value Units
Total Energy -1040.82921317 Eh
Nuclear Repulsion 1015.82807638 Eh
Electronic Energy -2056.65728954 Eh
One Electron Energy -3430.46820630 Eh
Two Electron Energy 1373.81091676 Eh
Potential Energy -2077.62279075 Eh
Kinetic Energy 1036.79357758 Eh
Virial Ratio 2.00389242
Dispersion correction -0.009637665 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.99034 -7.46316 0.52718
y 6.40495 -4.90200 1.50294
z -1.28851 0.88240 -0.40611
μ [Debye] 4.17790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1040.82921317 Eh
Final Single Point Energy -1040.84282104
Nuclear Repulsion 1015.82807638 Eh
Zero point vibrational energy 0.18878821 Eh
Dispersion correction -0.009637665 Eh
Total enthalpy -1040.63854315 Eh
Final Gibbs free energy -1040.6943282 Eh

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