GENERAL INFO

Title: Methamidophos_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382235
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 2.082189
S1 C6 1.819798
P2 O4 1.486115
P2 O3 1.610067
P2 N5 1.648361
O3 C7 1.428286
N5 H9 1.012145
N5 H8 1.012504
C6 H10 1.088101
C6 H11 1.087753
C6 H12 1.087643
C7 H15 1.092101
C7 H13 1.090994
C7 H14 1.087169

Solvation input

CPCM Dielectric -0.04016195Eh

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 -1025.94824641 Eh
Nuclear Repulsion 520.97922223 Eh
Electronic Energy -1546.92746864 Eh
One Electron Energy -2449.52531970 Eh
Two Electron Energy 902.59785106 Eh
Potential Energy -2049.15144374 Eh
Kinetic Energy 1023.20319733 Eh
Virial Ratio 2.00268280
Dispersion correction -0.004681860 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.37150 0.32777 0.69927
y -8.25560 5.58248 -2.67312
z -0.69381 1.84572 1.15191
μ [Debye] 7.60905

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1025.94824641 Eh
Final Single Point Energy -1025.95292827
CPCM Dielectric -0.04016195 Eh
Nuclear Repulsion 520.97922223 Eh
Dispersion correction -0.004681860 Eh

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