GENERAL INFO

Title: Acephate_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387663
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 1.817670
S1 P2 2.075497
P2 O4 1.470800
P2 N6 1.700513
P2 O3 1.609308
O3 C10 1.424711
O5 C7 1.206516
N6 H11 1.008122
N6 C7 1.370803
C7 C8 1.508436
C8 H13 1.089132
C8 H14 1.088591
C8 H12 1.089179
C9 H17 1.085592
C9 H16 1.088061
C9 H15 1.085154
C10 H19 1.091847
C10 H18 1.090507
C10 H20 1.087315

Total SCF energy

Value Units
Total Energy -1178.60451231 Eh
Nuclear Repulsion 810.88254618 Eh
Electronic Energy -1989.48705850 Eh
One Electron Energy -3234.37598532 Eh
Two Electron Energy 1244.88892683 Eh
Potential Energy -2353.94033930 Eh
Kinetic Energy 1175.33582699 Eh
Virial Ratio 2.00278106
Dispersion correction -0.007040911 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.38255 1.44873 0.06618
y -1.00090 0.03512 -0.96578
z -1.07946 0.00696 -1.07250
μ [Debye] 3.67232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1178.60451231 Eh
Final Single Point Energy -1178.61155322
Nuclear Repulsion 810.88254618 Eh
Dispersion correction -0.007040911 Eh

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