GENERAL INFO

Title: fenitrothion_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389814
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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 P2 1.901861
P2 O5 1.594299
P2 O3 1.617569
P2 O4 1.604410
O3 C10 1.369638
O4 C16 1.422904
O5 C17 1.424272
O6 N8 1.206886
O7 N8 1.207201
N8 C11 1.459214
C9 C12 1.391591
C9 C15 1.501449
C9 C11 1.398498
C10 C13 1.385119
C10 C12 1.383421
C11 C14 1.389048
C12 H18 1.082446
C13 H19 1.080451
C13 C14 1.378862
C14 H20 1.080002
C15 H22 1.088334
C15 H21 1.088621
C15 H23 1.088368
C16 H25 1.090160
C16 H24 1.087054
C16 H26 1.091773
C17 H28 1.090816
C17 H27 1.086710
C17 H29 1.090590

Total SCF energy

Value Units
Total Energy -1520.70211669 Eh
Nuclear Repulsion 1541.52588771 Eh
Electronic Energy -3062.22800440 Eh
One Electron Energy -5153.11447485 Eh
Two Electron Energy 2090.88647044 Eh
Potential Energy -3036.87401826 Eh
Kinetic Energy 1516.17190157 Eh
Virial Ratio 2.00298793
Dispersion correction -0.013001427 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.81274 1.73679 -1.07595
y -5.90360 5.50267 -0.40093
z -7.35236 6.55981 -0.79255
μ [Debye] 3.54630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.70211669 Eh
Final Single Point Energy -1520.71511811
Nuclear Repulsion 1541.52588771 Eh
Dispersion correction -0.013001427 Eh

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