GENERAL INFO

Title: isocarbophos_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389640
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H16NO4PS
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
S1 P2 1.928142
P2 N7 1.656233
P2 O5 1.602589
P2 O4 1.630687
O3 C11 1.316671
O3 C8 1.451936
O4 C10 1.374364
O5 C18 1.430299
O6 C11 1.210127
N7 H30 1.012374
N7 H31 1.013178
C8 H19 1.091585
C8 C12 1.514974
C8 C13 1.512711
C9 C11 1.487855
C9 C14 1.394584
C9 C10 1.395859
C10 C15 1.386269
C12 H22 1.090223
C12 H21 1.091164
C12 H20 1.089884
C13 H23 1.089865
C13 H24 1.090529
C13 H25 1.091353
C14 H26 1.081881
C14 C16 1.383247
C15 C17 1.385669
C15 H27 1.081826
C16 H28 1.081187
C16 C17 1.387628
C17 H29 1.081741
C18 H33 1.088013
C18 H32 1.090718
C18 H34 1.091527

Solvation input

CPCM Dielectric -0.03425285Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1524.23192076 Eh
Nuclear Repulsion 1749.11594577 Eh
Electronic Energy -3273.34786653 Eh
One Electron Energy -5571.74443132 Eh
Two Electron Energy 2298.39656479 Eh
Potential Energy -3043.62727836 Eh
Kinetic Energy 1519.39535761 Eh
Virial Ratio 2.00318322
Dispersion correction -0.018876918 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.87521 -6.26645 -1.39124
y -4.01129 4.50190 0.49062
z -2.09823 0.51333 -1.58490
μ [Debye] 5.50354

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1524.23192076 Eh
Final Single Point Energy -1524.25079768
CPCM Dielectric -0.03425285 Eh
Nuclear Repulsion 1749.11594577 Eh
Dispersion correction -0.018876918 Eh

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