GENERAL INFO

Title: Acephate_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387665
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 1.821083
S1 P2 2.075070
P2 N6 1.694645
P2 O4 1.472481
P2 O3 1.600681
O3 C10 1.423393
O5 C7 1.204958
N6 H11 1.009946
N6 C7 1.374841
C7 C8 1.509329
C8 H12 1.090907
C8 H13 1.091072
C8 H14 1.085979
C9 H15 1.087783
C9 H17 1.085054
C9 H16 1.083861
C10 H20 1.086978
C10 H18 1.090031
C10 H19 1.092294

Total SCF energy

Value Units
Total Energy -1178.60293769 Eh
Nuclear Repulsion 812.96330182 Eh
Electronic Energy -1991.56623951 Eh
One Electron Energy -3238.29120919 Eh
Two Electron Energy 1246.72496968 Eh
Potential Energy -2353.93061186 Eh
Kinetic Energy 1175.32767417 Eh
Virial Ratio 2.00278668
Dispersion correction -0.007748174 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.03312 2.44211 -0.59101
y -0.28243 0.14548 -0.13696
z -7.03435 6.31381 -0.72054
μ [Debye] 2.39420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.60293769 Eh
Final Single Point Energy -1178.61068587
Nuclear Repulsion 812.96330182 Eh
Dispersion correction -0.007748174 Eh

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