GENERAL INFO

Title: fosamine_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379342
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 1.482317
P1 C9 1.852698
P1 O3 1.590656
P1 O2 1.594154
O2 C7 1.445633
O3 H15 0.968908
O5 C9 1.222899
N6 H17 1.008247
N6 H16 1.010644
N6 C9 1.326280
C7 H10 1.090738
C7 H11 1.089487
C7 C8 1.506385
C8 H14 1.090247
C8 H13 1.090143
C8 H12 1.090100

Solvation input

CPCM Dielectric -0.04228089Eh

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 -816.35151586 Eh
Nuclear Repulsion 604.61164730 Eh
Electronic Energy -1420.96316317 Eh
One Electron Energy -2323.57303034 Eh
Two Electron Energy 902.60986717 Eh
Potential Energy -1629.93922219 Eh
Kinetic Energy 813.58770633 Eh
Virial Ratio 2.00339706
Dispersion correction -0.005374030 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.55891 9.23437 -0.32454
y 4.40970 -2.93269 1.47701
z 1.16342 -0.76435 0.39907
μ [Debye] 3.97540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35151586 Eh
Final Single Point Energy -816.35688989
CPCM Dielectric -0.04228089 Eh
Nuclear Repulsion 604.6116473 Eh
Dispersion correction -0.005374030 Eh

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