GENERAL INFO

Title: Chlormephos_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385761
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 1.786602
S2 P4 2.114658
S2 C11 1.794619
S3 P4 1.923557
P4 O6 1.594727
P4 O5 1.594024
O5 C7 1.444595
O6 C8 1.444775
C7 C9 1.507450
C7 H12 1.088500
C7 H13 1.091257
C8 C10 1.506630
C8 H14 1.091943
C8 H15 1.088954
C9 H16 1.090454
C9 H18 1.089490
C9 H17 1.089979
C10 H19 1.090265
C10 H20 1.089731
C10 H21 1.088647
C11 H23 1.086691
C11 H22 1.087470

Solvation input

CPCM Dielectric -0.01545411Eh

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 -1946.32408809 Eh
Nuclear Repulsion 1174.39079170 Eh
Electronic Energy -3120.71487978 Eh
One Electron Energy -5021.20384737 Eh
Two Electron Energy 1900.48896758 Eh
Potential Energy -3888.32282980 Eh
Kinetic Energy 1941.99874171 Eh
Virial Ratio 2.00222727
Dispersion correction -0.010847171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.34526 -4.85329 -0.50803
y -6.71259 6.33799 -0.37460
z -5.69996 4.95618 -0.74378
μ [Debye] 2.47958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32408809 Eh
Final Single Point Energy -1946.33493526
CPCM Dielectric -0.01545411 Eh
Nuclear Repulsion 1174.3907917 Eh
Dispersion correction -0.010847171 Eh

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