GENERAL INFO

Title: Acephate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387660
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 1.815846
S1 P2 2.077804
P2 O4 1.480191
P2 N6 1.690425
P2 O3 1.598255
O3 C10 1.432683
O5 C7 1.215229
N6 H11 1.013089
N6 C7 1.367915
C7 C8 1.498396
C8 H14 1.091301
C8 H12 1.091004
C8 H13 1.086801
C9 H17 1.085531
C9 H16 1.088299
C9 H15 1.085416
C10 H18 1.090584
C10 H20 1.090228
C10 H19 1.086914

Solvation input

CPCM Dielectric -0.03319662Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1178.62558090 Eh
Nuclear Repulsion 810.27541685 Eh
Electronic Energy -1988.90099775 Eh
One Electron Energy -3233.71584416 Eh
Two Electron Energy 1244.81484641 Eh
Potential Energy -2353.91271577 Eh
Kinetic Energy 1175.28713487 Eh
Virial Ratio 2.00284054
Dispersion correction -0.007033567 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.84382 1.15670 0.31289
y -0.91518 -0.50420 -1.41938
z -1.29159 -0.47911 -1.77070
μ [Debye] 5.82284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.6255809 Eh
Final Single Point Energy -1178.63261447
CPCM Dielectric -0.03319662 Eh
Nuclear Repulsion 810.27541685 Eh
Dispersion correction -0.007033567 Eh

Report data Creative Commons License
This HTML file Creative Commons License