GENERAL INFO

Title: fosamine_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379338
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 1.482395
P1 C9 1.852478
P1 O4 1.590295
P1 O2 1.591971
O2 C7 1.447035
O4 H16 0.968929
O5 C9 1.223015
N6 C9 1.325663
N6 H15 1.010496
N6 H17 1.008018
C7 H10 1.089689
C7 H11 1.091812
C7 C8 1.506420
C8 H12 1.089837
C8 H13 1.089979
C8 H14 1.090169

Solvation input

CPCM Dielectric -0.04342747Eh

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 -816.35260730 Eh
Nuclear Repulsion 606.11308954 Eh
Electronic Energy -1422.46569684 Eh
One Electron Energy -2326.54302388 Eh
Two Electron Energy 904.07732704 Eh
Potential Energy -1629.94575781 Eh
Kinetic Energy 813.59315051 Eh
Virial Ratio 2.00339169
Dispersion correction -0.005511614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.10626 9.01686 -0.08940
y 5.07348 -3.56410 1.50938
z -1.35773 0.95104 -0.40669
μ [Debye] 3.97987

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.3526073 Eh
Final Single Point Energy -816.35811891
CPCM Dielectric -0.04342747 Eh
Nuclear Repulsion 606.11308954 Eh
Dispersion correction -0.005511614 Eh

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