GENERAL INFO

Title: Acephate_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387658
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 1.819365
S1 P2 2.082997
P2 O4 1.479218
P2 N6 1.694434
P2 O3 1.593588
O3 C10 1.426974
O5 C7 1.212207
N6 H11 1.013153
N6 C7 1.377540
C7 C8 1.499303
C8 H14 1.091946
C8 H12 1.086976
C8 H13 1.089966
C9 H16 1.086825
C9 H15 1.088132
C9 H17 1.085969
C10 H20 1.090051
C10 H18 1.087367
C10 H19 1.091503

Solvation input

CPCM Dielectric -0.03966990Eh

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 -1178.62292085 Eh
Nuclear Repulsion 807.40328459 Eh
Electronic Energy -1986.02620544 Eh
One Electron Energy -3227.51032349 Eh
Two Electron Energy 1241.48411805 Eh
Potential Energy -2353.89415388 Eh
Kinetic Energy 1175.27123303 Eh
Virial Ratio 2.00285184
Dispersion correction -0.007138455 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.50984 1.12459 -0.38525
y -0.50014 1.68708 1.18694
z -6.21682 3.16657 -3.05025
μ [Debye] 8.37687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.62292085 Eh
Final Single Point Energy -1178.6300593
CPCM Dielectric -0.0396699 Eh
Nuclear Repulsion 807.40328459 Eh
Dispersion correction -0.007138455 Eh

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