GENERAL INFO

Title: fosamine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379362
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 1.480838
P1 O4 1.596691
P1 C9 1.851974
P1 O2 1.595583
O2 C7 1.444979
O4 H16 0.968209
O5 C9 1.219182
N6 H17 1.008209
N6 H15 1.010517
N6 C9 1.328419
C7 H11 1.091664
C7 H10 1.088728
C7 C8 1.509317
C8 H12 1.090157
C8 H14 1.090656
C8 H13 1.090906

Solvation input

CPCM Dielectric -0.03435935Eh

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 -816.35127044 Eh
Nuclear Repulsion 609.40644511 Eh
Electronic Energy -1425.75771555 Eh
One Electron Energy -2333.18371446 Eh
Two Electron Energy 907.42599892 Eh
Potential Energy -1629.95052927 Eh
Kinetic Energy 813.59925883 Eh
Virial Ratio 2.00338251
Dispersion correction -0.005648799 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.21023 8.73140 -0.47883
y 1.08219 -0.06953 1.01266
z -0.01204 -0.16012 -0.17217
μ [Debye] 2.88066

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.35127044 Eh
Final Single Point Energy -816.35691924
CPCM Dielectric -0.03435935 Eh
Nuclear Repulsion 609.40644511 Eh
Dispersion correction -0.005648799 Eh

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