GENERAL INFO

Title: Acephate_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311658
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H10NO3PS
Calculation type: Single point
Method:

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 2.082234
S1 C9 1.817536
P2 N6 1.693562
P2 O3 1.592886
P2 O4 1.480804
O3 C10 1.432975
O5 C7 1.217947
N6 C7 1.367831
N6 H11 1.014265
C7 C8 1.496671
C8 H14 1.091323
C8 H12 1.089841
C8 H13 1.086524
C9 H17 1.088319
C9 H16 1.085979
C9 H15 1.085735
C10 H18 1.090521
C10 H20 1.090372
C10 H19 1.086359

Solvation input

CPCM Dielectric -0.05061376Eh

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 -1178.62146496 Eh
Nuclear Repulsion 812.10588421 Eh
Electronic Energy -1990.72734917 Eh
One Electron Energy -3237.25101146 Eh
Two Electron Energy 1246.52366229 Eh
Potential Energy -2353.89122373 Eh
Kinetic Energy 1175.26975877 Eh
Virial Ratio 2.00285186
Dispersion correction -0.007069183 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.91089 2.98305 0.07217
y -2.41510 0.46017 -1.95493
z -5.60159 2.75580 -2.84579
μ [Debye] 8.77766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.62146496 Eh
CPCM Dielectric -0.05061376 Eh
Nuclear Repulsion 812.10588421 Eh
Dispersion correction -0.007069183 Eh

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