GENERAL INFO

Title: Fenthion_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383473
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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 1.771642
S1 C14 1.811373
S2 P3 1.909966
P3 O6 1.594997
P3 O5 1.595333
P3 O4 1.611861
O4 C8 1.368696
O5 C15 1.422728
O6 C16 1.422669
C7 C9 1.399133
C7 C10 1.391695
C7 C13 1.498968
C8 C11 1.385577
C8 C10 1.386433
C9 C12 1.390865
C10 H17 1.081609
C11 H18 1.081576
C11 C12 1.382173
C12 H19 1.081852
C13 H21 1.091915
C13 H22 1.088764
C13 H20 1.088950
C14 H23 1.087878
C14 H25 1.088332
C14 H24 1.089013
C15 H27 1.090796
C15 H26 1.090531
C15 H28 1.086878
C16 H30 1.087016
C16 H29 1.090633
C16 H31 1.090891

Total SCF energy

Value Units
Total Energy -1753.69246895 Eh
Nuclear Repulsion 1532.82496418 Eh
Electronic Energy -3286.51743313 Eh
One Electron Energy -5460.22816833 Eh
Two Electron Energy 2173.71073520 Eh
Potential Energy -3502.57660938 Eh
Kinetic Energy 1748.88414043 Eh
Virial Ratio 2.00274937
Dispersion correction -0.013355127 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.29668 6.87578 0.57910
y 7.26198 -6.70817 0.55381
z 2.31322 -1.51400 0.79922
μ [Debye] 2.87664

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.69246895 Eh
Final Single Point Energy -1753.70582408
Nuclear Repulsion 1532.82496418 Eh
Dispersion correction -0.013355127 Eh

Report data Creative Commons License
This HTML file Creative Commons License