GENERAL INFO

Title: Chlormephos_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385814
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 1.785408
S2 C11 1.797375
S2 P4 2.105348
S3 P4 1.923105
P4 O5 1.598165
P4 O6 1.596035
O5 C7 1.439099
O6 C8 1.447325
C7 H12 1.089349
C7 H13 1.092297
C7 C9 1.508219
C8 C10 1.505678
C8 H15 1.091468
C8 H14 1.092847
C9 H16 1.090836
C9 H18 1.090398
C9 H17 1.089899
C10 H20 1.090734
C10 H19 1.090318
C10 H21 1.090505
C11 H22 1.087903
C11 H23 1.088108

Solvation input

CPCM Dielectric -0.01351197Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.33424126 Eh
Nuclear Repulsion 1153.19421969 Eh
Electronic Energy -3099.52846095 Eh
One Electron Energy -4978.86708045 Eh
Two Electron Energy 1879.33861949 Eh
Potential Energy -3888.30851914 Eh
Kinetic Energy 1941.97427788 Eh
Virial Ratio 2.00224512
Dispersion correction -0.009768194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.52090 -15.54423 0.97667
y -3.29034 3.19059 -0.09975
z -4.04091 3.39289 -0.64802
μ [Debye] 2.99000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33424126 Eh
Final Single Point Energy -1946.34400946
CPCM Dielectric -0.01351197 Eh
Nuclear Repulsion 1153.19421969 Eh
Dispersion correction -0.009768194 Eh

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