GENERAL INFO

Title: Methamidophos_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382234
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 2.078218
S1 C6 1.818202
P2 O3 1.605091
P2 O4 1.487287
P2 N5 1.650728
O3 C7 1.435189
N5 H9 1.012945
N5 H8 1.011512
C6 H12 1.087501
C6 H11 1.087739
C6 H10 1.086678
C7 H15 1.089722
C7 H14 1.087269
C7 H13 1.089986

Solvation input

CPCM Dielectric -0.03954417Eh

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 -1025.94895590 Eh
Nuclear Repulsion 516.86588451 Eh
Electronic Energy -1542.81484041 Eh
One Electron Energy -2441.36337535 Eh
Two Electron Energy 898.54853494 Eh
Potential Energy -2049.15396731 Eh
Kinetic Energy 1023.20501141 Eh
Virial Ratio 2.00268172
Dispersion correction -0.004515097 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.41460 -2.44511 -0.03051
y -7.35818 5.16077 -2.19741
z 5.68064 -3.18872 2.49192
μ [Debye] 8.44520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.9489559 Eh
Final Single Point Energy -1025.953471
CPCM Dielectric -0.03954417 Eh
Nuclear Repulsion 516.86588451 Eh
Dispersion correction -0.004515097 Eh

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