GENERAL INFO

Title: fosamine_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379363
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 C9 1.856115
P1 O4 1.597330
P1 O3 1.479732
P1 O2 1.585620
O2 C7 1.444335
O4 H16 0.968036
O5 C9 1.219891
N6 C9 1.328837
N6 H15 1.010656
N6 H17 1.007633
C7 C8 1.506201
C7 H10 1.090827
C7 H11 1.090709
C8 H14 1.090164
C8 H13 1.090358
C8 H12 1.090267

Solvation input

CPCM Dielectric -0.03634313Eh

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 -816.35175646 Eh
Nuclear Repulsion 605.96241443 Eh
Electronic Energy -1422.31417089 Eh
One Electron Energy -2326.40791885 Eh
Two Electron Energy 904.09374796 Eh
Potential Energy -1629.94863596 Eh
Kinetic Energy 813.59687950 Eh
Virial Ratio 2.00338605
Dispersion correction -0.005437913 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.19725 7.82063 0.62338
y 5.43972 -5.04352 0.39620
z 3.15662 -2.89611 0.26051
μ [Debye] 1.99080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35175646 Eh
Final Single Point Energy -816.35719437
CPCM Dielectric -0.03634313 Eh
Nuclear Repulsion 605.96241443 Eh
Dispersion correction -0.005437913 Eh

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