GENERAL INFO

Title: Omethoate_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381930
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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 2.072769
S1 C8 1.824636
P2 O5 1.483471
P2 O3 1.592522
P2 O4 1.593163
O3 C10 1.439361
O4 C11 1.436095
O6 C9 1.225813
N7 H15 1.007760
N7 C9 1.334120
N7 C12 1.444598
C8 H13 1.090868
C8 H14 1.088727
C8 C9 1.514760
C10 H18 1.089039
C10 H17 1.089997
C10 H16 1.086160
C11 H19 1.086324
C11 H20 1.090395
C11 H21 1.089032
C12 H22 1.088811
C12 H24 1.085588
C12 H23 1.091263

Solvation input

CPCM Dielectric -0.04603761Eh

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 -1293.17672269 Eh
Nuclear Repulsion 1060.04009077 Eh
Electronic Energy -2353.21681346 Eh
One Electron Energy -3888.15273419 Eh
Two Electron Energy 1534.93592073 Eh
Potential Energy -2582.53452278 Eh
Kinetic Energy 1289.35780009 Eh
Virial Ratio 2.00296188
Dispersion correction -0.010392378 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.43042 4.02575 0.59533
y 8.28503 -7.11598 1.16904
z 2.69130 -1.24611 1.44519
μ [Debye] 4.96117

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17672269 Eh
Final Single Point Energy -1293.18711507
CPCM Dielectric -0.04603761 Eh
Nuclear Repulsion 1060.04009077 Eh
Dispersion correction -0.010392378 Eh

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