GENERAL INFO

Title: Chlormephos_CONF103_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385839
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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
Cl1 C11 1.784238
S2 P4 2.105627
S2 C11 1.795577
S3 P4 1.921784
P4 O5 1.593715
P4 O6 1.599102
O5 C7 1.439527
O6 C8 1.433953
C7 H12 1.089847
C7 H13 1.092867
C7 C9 1.509786
C8 C10 1.509861
C8 H14 1.091920
C8 H15 1.091047
C9 H17 1.090427
C9 H18 1.088955
C9 H16 1.089257
C10 H21 1.090212
C10 H19 1.089511
C10 H20 1.088674
C11 H23 1.088286
C11 H22 1.087367

Total SCF energy

Value Units
Total Energy -1946.31917207 Eh
Nuclear Repulsion 1165.55008408 Eh
Electronic Energy -3111.86925615 Eh
One Electron Energy -5003.11719015 Eh
Two Electron Energy 1891.24793400 Eh
Potential Energy -3888.33566022 Eh
Kinetic Energy 1942.01648815 Eh
Virial Ratio 2.00221558
Dispersion correction -0.010386538 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.56453 -11.13606 0.42847
y -8.97345 8.75785 -0.21560
z -2.89735 2.50701 -0.39034
μ [Debye] 1.57189

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31917207 Eh
Final Single Point Energy -1946.32955861
Nuclear Repulsion 1165.55008408 Eh
Dispersion correction -0.010386538 Eh

Report data Creative Commons License
This HTML file Creative Commons License