GENERAL INFO

Title: fosamine_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379359
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 1.479699
P1 C9 1.857429
P1 O3 1.590541
P1 O2 1.594106
O2 C7 1.442984
O3 H15 0.968534
O5 C9 1.219325
N6 H17 1.008186
N6 H16 1.010534
N6 C9 1.328528
C7 H10 1.094024
C7 H11 1.089014
C7 C8 1.508814
C8 H12 1.089531
C8 H14 1.090274
C8 H13 1.090705

Solvation input

CPCM Dielectric -0.03560646Eh

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 -816.35213449 Eh
Nuclear Repulsion 610.72252283 Eh
Electronic Energy -1427.07465733 Eh
One Electron Energy -2335.72687302 Eh
Two Electron Energy 908.65221569 Eh
Potential Energy -1629.94927346 Eh
Kinetic Energy 813.59713896 Eh
Virial Ratio 2.00338619
Dispersion correction -0.005751571 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.15502 8.08021 -0.07480
y 5.98016 -4.47626 1.50390
z 1.75305 -1.69262 0.06043
μ [Debye] 3.83042

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35213449 Eh
Final Single Point Energy -816.35788607
CPCM Dielectric -0.03560646 Eh
Nuclear Repulsion 610.72252283 Eh
Dispersion correction -0.005751571 Eh

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