GENERAL INFO

Title: Acephate_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387654
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 1.819297
S1 P2 2.072095
P2 N6 1.686461
P2 O4 1.483579
P2 O3 1.593585
O3 C10 1.436284
O5 C7 1.215619
N6 H11 1.014405
N6 C7 1.369857
C7 C8 1.498223
C8 H14 1.086414
C8 H13 1.091031
C8 H12 1.090352
C9 H15 1.088055
C9 H17 1.085897
C9 H16 1.084595
C10 H20 1.086213
C10 H18 1.089560
C10 H19 1.090083

Solvation input

CPCM Dielectric -0.04011543Eh

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 -1178.62277374 Eh
Nuclear Repulsion 812.93377072 Eh
Electronic Energy -1991.55654446 Eh
One Electron Energy -3238.77115727 Eh
Two Electron Energy 1247.21461280 Eh
Potential Energy -2353.89499156 Eh
Kinetic Energy 1175.27221782 Eh
Virial Ratio 2.00285088
Dispersion correction -0.007730396 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.11665 2.23722 -0.87943
y 0.27818 -0.18816 0.09003
z -7.09376 6.23311 -0.86066
μ [Debye] 3.13603

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.62277374 Eh
Final Single Point Energy -1178.63050414
CPCM Dielectric -0.04011543 Eh
Nuclear Repulsion 812.93377072 Eh
Dispersion correction -0.007730396 Eh

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