GENERAL INFO

Title: Methamidophos_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382231
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 2.078090
S1 C6 1.819979
P2 O3 1.604108
P2 O4 1.487807
P2 N5 1.648483
O3 C7 1.433542
N5 H8 1.011407
N5 H9 1.010758
C6 H12 1.088418
C6 H10 1.086716
C6 H11 1.087763
C7 H15 1.090470
C7 H14 1.089758
C7 H13 1.087603

Solvation input

CPCM Dielectric -0.03159189Eh

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 -1025.94858099 Eh
Nuclear Repulsion 516.17276385 Eh
Electronic Energy -1542.12134484 Eh
One Electron Energy -2440.25964790 Eh
Two Electron Energy 898.13830306 Eh
Potential Energy -2049.15935487 Eh
Kinetic Energy 1023.21077388 Eh
Virial Ratio 2.00267570
Dispersion correction -0.004270873 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.71752 -1.37091 0.34661
y -4.20377 2.96952 -1.23425
z -2.94638 3.97874 1.03236
μ [Debye] 4.18376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.94858099 Eh
Final Single Point Energy -1025.95285186
CPCM Dielectric -0.03159189 Eh
Nuclear Repulsion 516.17276385 Eh
Dispersion correction -0.004270873 Eh

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