GENERAL INFO

Title: fosamine_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379357
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 1.480155
P1 O4 1.593337
P1 C9 1.857018
P1 O2 1.593007
O2 C7 1.442229
O4 H16 0.968179
O5 C9 1.219788
N6 H17 1.008237
N6 H15 1.010653
N6 C9 1.328222
C7 C8 1.510237
C7 H10 1.088811
C7 H11 1.091809
C8 H12 1.090838
C8 H13 1.090766
C8 H14 1.089810

Solvation input

CPCM Dielectric -0.03610542Eh

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 -816.35048566 Eh
Nuclear Repulsion 617.14753727 Eh
Electronic Energy -1433.49802294 Eh
One Electron Energy -2348.53696177 Eh
Two Electron Energy 915.03893884 Eh
Potential Energy -1629.94324542 Eh
Kinetic Energy 813.59275976 Eh
Virial Ratio 2.00338957
Dispersion correction -0.006204989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.37010 6.38774 0.01764
y 7.77632 -6.15422 1.62210
z -1.20274 1.39741 0.19467
μ [Debye] 4.15288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35048566 Eh
Final Single Point Energy -816.35669065
CPCM Dielectric -0.03610542 Eh
Nuclear Repulsion 617.14753727 Eh
Dispersion correction -0.006204989 Eh

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