GENERAL INFO

Title: Chlormephos_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385827
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 1.781014
S2 P4 2.115477
S2 C11 1.798231
S3 P4 1.911018
P4 O5 1.587120
P4 O6 1.604605
O5 C7 1.433620
O6 C8 1.432513
C7 H12 1.089147
C7 H13 1.091534
C7 C9 1.511616
C8 H15 1.092156
C8 C10 1.509066
C8 H14 1.093981
C9 H16 1.090480
C9 H18 1.089062
C9 H17 1.089176
C10 H20 1.089328
C10 H21 1.089762
C10 H19 1.089237
C11 H22 1.088752
C11 H23 1.087468

Total SCF energy

Value Units
Total Energy -1946.31820652 Eh
Nuclear Repulsion 1165.93333626 Eh
Electronic Energy -3112.25154278 Eh
One Electron Energy -5003.75857215 Eh
Two Electron Energy 1891.50702937 Eh
Potential Energy -3888.33137026 Eh
Kinetic Energy 1942.01316375 Eh
Virial Ratio 2.00221679
Dispersion correction -0.010070208 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.00476 -18.39032 0.61444
y -2.22115 2.43310 0.21195
z -8.63556 7.38349 -1.25207
μ [Debye] 3.58577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31820652 Eh
Final Single Point Energy -1946.32827673
Nuclear Repulsion 1165.93333626 Eh
Dispersion correction -0.010070208 Eh

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