GENERAL INFO

Title: Methamidophos_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382233
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 2.079380
S1 C6 1.818808
P2 N5 1.644911
P2 O4 1.489548
P2 O3 1.607968
O3 C7 1.432570
N5 H8 1.012421
N5 H9 1.011203
C6 H10 1.088104
C6 H11 1.086683
C6 H12 1.087391
C7 H15 1.090332
C7 H13 1.090508
C7 H14 1.087167

Solvation input

CPCM Dielectric -0.02996627Eh

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 -1025.94837432 Eh
Nuclear Repulsion 517.79408405 Eh
Electronic Energy -1543.74245837 Eh
One Electron Energy -2443.49107239 Eh
Two Electron Energy 899.74861402 Eh
Potential Energy -2049.15878218 Eh
Kinetic Energy 1023.21040786 Eh
Virial Ratio 2.00267586
Dispersion correction -0.004192710 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.52574 1.49158 -0.03416
y -0.93724 0.34905 -0.58819
z -0.36549 1.73456 1.36906
μ [Debye] 3.78845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.94837432 Eh
Final Single Point Energy -1025.95256703
CPCM Dielectric -0.02996627 Eh
Nuclear Repulsion 517.79408405 Eh
Dispersion correction -0.004192710 Eh

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