GENERAL INFO

Title: Parathion_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381709
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14NO5PS
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 1.916695
P2 O3 1.626650
P2 O5 1.586177
P2 O4 1.592844
O3 C9 1.365731
O4 C10 1.434624
O5 C11 1.434820
O6 N8 1.206313
O7 N8 1.206180
N8 C14 1.459633
C9 C13 1.387928
C9 C12 1.388493
C10 C17 1.510315
C10 H20 1.089530
C10 H19 1.091920
C11 H21 1.091727
C11 C18 1.510367
C11 H22 1.089237
C12 C15 1.382982
C12 H23 1.080734
C13 C16 1.382464
C13 H24 1.081252
C14 C15 1.385700
C14 C16 1.386537
C15 H25 1.079866
C16 H26 1.079996
C17 H27 1.090399
C17 H28 1.089443
C17 H29 1.089874
C18 H31 1.089660
C18 H32 1.090205
C18 H30 1.089430

Total SCF energy

Value Units
Total Energy -1560.03016180 Eh
Nuclear Repulsion 1693.90994220 Eh
Electronic Energy -3253.94010400 Eh
One Electron Energy -5509.81025847 Eh
Two Electron Energy 2255.87015447 Eh
Potential Energy -3115.32481810 Eh
Kinetic Energy 1555.29465630 Eh
Virial Ratio 2.00304476
Dispersion correction -0.015807276 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.71411 16.73018 -1.98393
y 3.85732 -4.16050 -0.30318
z 3.08290 -2.55433 0.52856
μ [Debye] 5.27524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.0301618 Eh
Final Single Point Energy -1560.04596907
Nuclear Repulsion 1693.9099422 Eh
Dispersion correction -0.015807276 Eh

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