GENERAL INFO

Title: fosamine_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379346
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 1.483959
P1 C9 1.846121
P1 O4 1.599204
P1 O2 1.587534
O2 C7 1.449065
O4 H16 0.968078
O5 C9 1.223414
N6 C9 1.326275
N6 H17 1.007809
N6 H15 1.010812
C7 H10 1.091539
C7 H11 1.088466
C7 C8 1.507327
C8 H14 1.089181
C8 H13 1.089979
C8 H12 1.090348

Solvation input

CPCM Dielectric -0.04635919Eh

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 -816.35105485 Eh
Nuclear Repulsion 607.79142785 Eh
Electronic Energy -1424.14248270 Eh
One Electron Energy -2330.00413671 Eh
Two Electron Energy 905.86165401 Eh
Potential Energy -1629.94775042 Eh
Kinetic Energy 813.59669557 Eh
Virial Ratio 2.00338541
Dispersion correction -0.005570749 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.79425 9.04304 -1.75121
y 4.54636 -3.10984 1.43652
z -0.20981 1.53158 1.32177
μ [Debye] 6.66581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35105485 Eh
Final Single Point Energy -816.35662559
CPCM Dielectric -0.04635919 Eh
Nuclear Repulsion 607.79142785 Eh
Dispersion correction -0.005570749 Eh

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