GENERAL INFO

Title: Acephate_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387651
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
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 C9 1.818602
S1 P2 2.074843
P2 N6 1.684126
P2 O4 1.484422
P2 O3 1.591772
O3 C10 1.436402
O5 C7 1.215672
N6 H11 1.013788
N6 C7 1.371198
C7 C8 1.497324
C8 H12 1.090422
C8 H13 1.086386
C8 H14 1.091080
C9 H15 1.085904
C9 H17 1.088201
C9 H16 1.086727
C10 H20 1.089819
C10 H19 1.089784
C10 H18 1.086805

Solvation input

CPCM Dielectric -0.04100446Eh

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 -1178.62338161 Eh
Nuclear Repulsion 811.82496589 Eh
Electronic Energy -1990.44834750 Eh
One Electron Energy -3236.85667817 Eh
Two Electron Energy 1246.40833066 Eh
Potential Energy -2353.90702247 Eh
Kinetic Energy 1175.28364086 Eh
Virial Ratio 2.00284165
Dispersion correction -0.006842126 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.46601 1.72145 -0.74457
y 1.67811 -1.15498 0.52312
z 0.86566 -0.19871 0.66695
μ [Debye] 2.86768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.62338161 Eh
Final Single Point Energy -1178.63022374
CPCM Dielectric -0.04100446 Eh
Nuclear Repulsion 811.82496589 Eh
Dispersion correction -0.006842126 Eh

Report data Creative Commons License
This HTML file Creative Commons License