GENERAL INFO

Title: Chlormephos_CONF100_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385779
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 1.786559
S2 P4 2.104029
S2 C11 1.798603
S3 P4 1.923264
P4 O5 1.600241
P4 O6 1.598161
O5 C7 1.440848
O6 C8 1.449829
C7 C9 1.508621
C7 H13 1.091623
C7 H12 1.088407
C8 C10 1.505629
C8 H15 1.090582
C8 H14 1.092109
C9 H16 1.090182
C9 H18 1.089701
C9 H17 1.089658
C10 H21 1.089789
C10 H20 1.089455
C10 H19 1.089824
C11 H22 1.086307
C11 H23 1.086874

Solvation input

CPCM Dielectric -0.01560361Eh

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 -1946.32460828 Eh
Nuclear Repulsion 1155.41325117 Eh
Electronic Energy -3101.73785945 Eh
One Electron Energy -4983.39482204 Eh
Two Electron Energy 1881.65696259 Eh
Potential Energy -3888.30677609 Eh
Kinetic Energy 1941.98216781 Eh
Virial Ratio 2.00223609
Dispersion correction -0.009820896 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.43305 -15.43372 0.99933
y -3.10247 3.02530 -0.07717
z -3.56089 2.93037 -0.63052
μ [Debye] 3.00983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32460828 Eh
Final Single Point Energy -1946.33442918
CPCM Dielectric -0.01560361 Eh
Nuclear Repulsion 1155.41325117 Eh
Dispersion correction -0.009820896 Eh

Report data Creative Commons License
This HTML file Creative Commons License