GENERAL INFO

Title: Methamidophos_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382236
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C2H8NO2PS
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 2.087760
S1 C6 1.819851
P2 O4 1.484741
P2 O3 1.603027
P2 N5 1.648369
O3 C7 1.427245
N5 H8 1.011512
N5 H9 1.012096
C6 H10 1.087770
C6 H11 1.086881
C6 H12 1.087399
C7 H14 1.091878
C7 H15 1.090745
C7 H13 1.087158

Solvation input

CPCM Dielectric -0.03789675Eh

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 -1025.94817570 Eh
Nuclear Repulsion 518.88157038 Eh
Electronic Energy -1544.82974608 Eh
One Electron Energy -2445.40387016 Eh
Two Electron Energy 900.57412407 Eh
Potential Energy -2049.15436024 Eh
Kinetic Energy 1023.20618454 Eh
Virial Ratio 2.00267980
Dispersion correction -0.004432872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.09215 0.16121 0.25336
y -6.47236 4.38917 -2.08320
z 0.04790 1.63053 1.67843
μ [Debye] 6.83032

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.9481757 Eh
Final Single Point Energy -1025.95260858
CPCM Dielectric -0.03789675 Eh
Nuclear Repulsion 518.88157038 Eh
Dispersion correction -0.004432872 Eh

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