GENERAL INFO

Title: Acephate_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387659
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 1.819443
S1 P2 2.073807
P2 N6 1.686502
P2 O4 1.481446
P2 O3 1.594194
O3 C10 1.433567
O5 C7 1.213001
N6 H11 1.013813
N6 C7 1.370872
C7 C8 1.500168
C8 H14 1.087111
C8 H13 1.091385
C8 H12 1.091055
C9 H15 1.087975
C9 H17 1.085318
C9 H16 1.084760
C10 H20 1.086907
C10 H18 1.090106
C10 H19 1.090733

Solvation input

CPCM Dielectric -0.03214472Eh

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 -1178.62443737 Eh
Nuclear Repulsion 812.89597775 Eh
Electronic Energy -1991.52041512 Eh
One Electron Energy -3238.59442078 Eh
Two Electron Energy 1247.07400566 Eh
Potential Energy -2353.89905166 Eh
Kinetic Energy 1175.27461429 Eh
Virial Ratio 2.00285025
Dispersion correction -0.007733037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.04898 2.22231 -0.82668
y 0.18720 -0.18450 0.00270
z -7.10724 6.24419 -0.86306
μ [Debye] 3.03771

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.62443737 Eh
Final Single Point Energy -1178.63217041
CPCM Dielectric -0.03214472 Eh
Nuclear Repulsion 812.89597775 Eh
Dispersion correction -0.007733037 Eh

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