GENERAL INFO

Title: fosamine_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379343
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C3H8NO4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
P1 O4 1.481881
P1 C9 1.856021
P1 O3 1.589868
P1 O2 1.593333
O2 C7 1.445747
O3 H15 0.969063
O5 C9 1.222360
N6 H17 1.008105
N6 H16 1.010713
N6 C9 1.325667
C7 H10 1.093449
C7 H11 1.088407
C7 C8 1.508352
C8 H12 1.089244
C8 H14 1.089914
C8 H13 1.090118

Solvation input

CPCM Dielectric -0.04378138Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -816.35291475 Eh
Nuclear Repulsion 610.76774603 Eh
Electronic Energy -1427.12066078 Eh
One Electron Energy -2335.86435506 Eh
Two Electron Energy 908.74369428 Eh
Potential Energy -1629.94568533 Eh
Kinetic Energy 813.59277058 Eh
Virial Ratio 2.00339254
Dispersion correction -0.005762306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.11418 8.06768 -0.04651
y 6.04045 -4.43680 1.60366
z 1.74816 -1.67850 0.06966
μ [Debye] 4.08172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35291475 Eh
Final Single Point Energy -816.35867705
CPCM Dielectric -0.04378138 Eh
Nuclear Repulsion 610.76774603 Eh
Dispersion correction -0.005762306 Eh

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