GENERAL INFO

Title: Methamidophos_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382230
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 C6 1.818009
S1 P2 2.078279
P2 O4 1.488178
P2 O3 1.601983
P2 N5 1.653302
O3 C7 1.428372
N5 H8 1.011519
N5 H9 1.012942
C6 H10 1.086385
C6 H11 1.088264
C6 H12 1.086983
C7 H13 1.090176
C7 H15 1.089821
C7 H14 1.088151

Solvation input

CPCM Dielectric -0.03417119Eh

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 -1025.94766031 Eh
Nuclear Repulsion 518.86296861 Eh
Electronic Energy -1544.81062892 Eh
One Electron Energy -2445.53332466 Eh
Two Electron Energy 900.72269574 Eh
Potential Energy -2049.16114675 Eh
Kinetic Energy 1023.21348644 Eh
Virial Ratio 2.00267214
Dispersion correction -0.004328536 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.12080 0.59685 0.47605
y -4.80393 3.56203 -1.24189
z 0.28654 1.20097 1.48750
μ [Debye] 5.07189

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.94766031 Eh
Final Single Point Energy -1025.95198885
CPCM Dielectric -0.03417119 Eh
Nuclear Repulsion 518.86296861 Eh
Dispersion correction -0.004328536 Eh

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