GENERAL INFO

Title: fosamine_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379361
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 1.481227
P1 C9 1.847397
P1 O4 1.598449
P1 O2 1.590546
O2 C7 1.448101
O4 H16 0.967949
O5 C9 1.219844
N6 C9 1.329189
N6 H17 1.007395
N6 H15 1.010743
C7 H10 1.091434
C7 H11 1.088947
C7 C8 1.506416
C8 H12 1.090685
C8 H13 1.090289
C8 H14 1.089762

Solvation input

CPCM Dielectric -0.03734106Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -816.35032382 Eh
Nuclear Repulsion 608.15908552 Eh
Electronic Energy -1424.50940934 Eh
One Electron Energy -2330.64001760 Eh
Two Electron Energy 906.13060826 Eh
Potential Energy -1629.95682796 Eh
Kinetic Energy 813.60650414 Eh
Virial Ratio 2.00337242
Dispersion correction -0.005671143 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.53845 8.99579 -1.54267
y 5.40692 -4.02497 1.38195
z -0.28598 1.38407 1.09809
μ [Debye] 5.95855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35032382 Eh
Final Single Point Energy -816.35599496
CPCM Dielectric -0.03734106 Eh
Nuclear Repulsion 608.15908552 Eh
Dispersion correction -0.005671143 Eh

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