GENERAL INFO

Title: fosamine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379365
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 1.479251
P1 O4 1.591311
P1 C9 1.855433
P1 O2 1.594337
O2 C7 1.442749
O4 H16 0.968612
O5 C9 1.219674
N6 H17 1.007770
N6 H15 1.010329
N6 C9 1.328864
C7 C8 1.509642
C7 H10 1.091807
C7 H11 1.088910
C8 H12 1.090590
C8 H13 1.090307
C8 H14 1.091264

Solvation input

CPCM Dielectric -0.03526570Eh

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 -816.35205325 Eh
Nuclear Repulsion 615.37042234 Eh
Electronic Energy -1431.72247559 Eh
One Electron Energy -2345.03057074 Eh
Two Electron Energy 913.30809515 Eh
Potential Energy -1629.95177529 Eh
Kinetic Energy 813.59972205 Eh
Virial Ratio 2.00338291
Dispersion correction -0.006112131 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.77095 6.47581 -0.29514
y 7.78253 -6.43130 1.35123
z -1.23360 1.02897 -0.20463
μ [Debye] 3.55379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35205325 Eh
Final Single Point Energy -816.35816538
CPCM Dielectric -0.0352657 Eh
Nuclear Repulsion 615.37042234 Eh
Dispersion correction -0.006112131 Eh

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