GENERAL INFO

Title: fosamine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379348
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 O3 1.482474
P1 O4 1.596839
P1 C9 1.850360
P1 O2 1.593584
O2 C7 1.446786
O4 H16 0.969003
O5 C9 1.222005
N6 H17 1.008445
N6 H15 1.010452
N6 C9 1.325810
C7 H10 1.088011
C7 H11 1.091117
C7 C8 1.509310
C8 H12 1.089579
C8 H14 1.090271
C8 H13 1.090111

Solvation input

CPCM Dielectric -0.04246588Eh

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 -816.35194462 Eh
Nuclear Repulsion 609.72176678 Eh
Electronic Energy -1426.07371140 Eh
One Electron Energy -2333.87475575 Eh
Two Electron Energy 907.80104434 Eh
Potential Energy -1629.94936854 Eh
Kinetic Energy 813.59742392 Eh
Virial Ratio 2.00338561
Dispersion correction -0.005670956 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.07720 8.61916 -0.45805
y 0.76065 0.14556 0.90620
z 0.10935 -0.26330 -0.15394
μ [Debye] 2.61040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35194462 Eh
Final Single Point Energy -816.35761558
CPCM Dielectric -0.04246588 Eh
Nuclear Repulsion 609.72176678 Eh
Dispersion correction -0.005670956 Eh

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