GENERAL INFO

Title: isocarbophos_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389635
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 1.922748
P2 N7 1.642712
P2 O5 1.606938
P2 O4 1.634480
O3 C11 1.315092
O3 C8 1.451746
O4 C10 1.371715
O5 C18 1.429315
O6 C11 1.212276
N7 H31 1.009887
N7 H30 1.013097
C8 H19 1.091738
C8 C13 1.511829
C8 C12 1.515687
C9 C14 1.397800
C9 C11 1.490394
C9 C10 1.398900
C10 C15 1.388406
C12 H20 1.090228
C12 H22 1.091141
C12 H21 1.089208
C13 H25 1.090725
C13 H24 1.090011
C13 H23 1.089638
C14 H26 1.080872
C14 C16 1.381383
C15 H27 1.081347
C15 C17 1.383935
C16 H28 1.081155
C16 C17 1.387220
C17 H29 1.081712
C18 H34 1.086939
C18 H33 1.090190
C18 H32 1.090896

Solvation input

CPCM Dielectric -0.03548127Eh

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 -1524.23204800 Eh
Nuclear Repulsion 1743.54576313 Eh
Electronic Energy -3267.77781113 Eh
One Electron Energy -5561.43095976 Eh
Two Electron Energy 2293.65314862 Eh
Potential Energy -3043.63456095 Eh
Kinetic Energy 1519.40251295 Eh
Virial Ratio 2.00317858
Dispersion correction -0.017960973 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.52245 -6.19896 -1.67651
y -9.65711 8.41995 -1.23716
z -1.38739 0.06445 -1.32294
μ [Debye] 6.27336

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1524.232048 Eh
Final Single Point Energy -1524.25000898
CPCM Dielectric -0.03548127 Eh
Nuclear Repulsion 1743.54576313 Eh
Dispersion correction -0.017960973 Eh

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