GENERAL INFO

Title: fosamine_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379351
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 1.857999
P1 O4 1.599492
P1 O3 1.480812
P1 O2 1.583299
O2 C7 1.441856
O4 H16 0.968531
O5 C9 1.219869
N6 C9 1.328661
N6 H15 1.010501
N6 H17 1.007972
C7 H10 1.090979
C7 H11 1.088895
C7 C8 1.508568
C8 H14 1.090165
C8 H12 1.088819
C8 H13 1.090884

Solvation input

CPCM Dielectric -0.03641595Eh

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 -816.34950704 Eh
Nuclear Repulsion 615.26618290 Eh
Electronic Energy -1431.61568993 Eh
One Electron Energy -2345.04627355 Eh
Two Electron Energy 913.43058361 Eh
Potential Energy -1629.94342015 Eh
Kinetic Energy 813.59391311 Eh
Virial Ratio 2.00338694
Dispersion correction -0.006108044 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.23367 5.81191 0.57824
y 5.19787 -4.39171 0.80615
z 4.39391 -4.39910 -0.00519
μ [Debye] 2.52173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -816.34950704 Eh
Final Single Point Energy -816.35561508
CPCM Dielectric -0.03641595 Eh
Nuclear Repulsion 615.2661829 Eh
Dispersion correction -0.006108044 Eh

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