GENERAL INFO

Title: Chlormephos_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385762
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 1.785491
S2 P4 2.106366
S2 C11 1.798343
S3 P4 1.921262
P4 O6 1.590449
P4 O5 1.600178
O5 C7 1.444751
O6 C8 1.444994
C7 H13 1.090664
C7 H12 1.088371
C7 C9 1.506705
C8 H14 1.090675
C8 H15 1.088140
C8 C10 1.507656
C9 H17 1.089913
C9 H18 1.089407
C9 H16 1.090396
C10 H19 1.090347
C10 H20 1.089491
C10 H21 1.089035
C11 H23 1.086731
C11 H22 1.087579

Solvation input

CPCM Dielectric -0.01801325Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.32414309 Eh
Nuclear Repulsion 1178.54458898 Eh
Electronic Energy -3124.86873207 Eh
One Electron Energy -5029.59373568 Eh
Two Electron Energy 1904.72500362 Eh
Potential Energy -3888.31710523 Eh
Kinetic Energy 1941.99296214 Eh
Virial Ratio 2.00223028
Dispersion correction -0.010633644 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.30354 -10.07418 0.22937
y -9.34542 9.14204 -0.20338
z -11.40330 9.41117 -1.99213
μ [Debye] 5.12320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32414309 Eh
Final Single Point Energy -1946.33477673
CPCM Dielectric -0.01801325 Eh
Nuclear Repulsion 1178.54458898 Eh
Dispersion correction -0.010633644 Eh

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