GENERAL INFO

Title: tolclofosmethyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397609
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2O3PS
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 C10 1.723327
Cl2 C11 1.723521
S3 P4 1.909918
P4 O5 1.642287
P4 O6 1.580934
P4 O7 1.589887
O5 C8 1.358610
O6 C15 1.435833
O7 C16 1.429694
C8 C10 1.389456
C8 C11 1.390705
C9 C14 1.498016
C9 C13 1.391094
C9 C12 1.389516
C10 C12 1.384136
C11 C13 1.383430
C12 H17 1.082352
C13 H18 1.082574
C14 H20 1.089500
C14 H19 1.091986
C14 H21 1.089193
C15 H22 1.087772
C15 H23 1.088056
C15 H24 1.089371
C16 H26 1.087667
C16 H27 1.088899
C16 H25 1.090640

Solvation input

CPCM Dielectric -0.01729613Eh

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 -2235.40553487 Eh
Nuclear Repulsion 1760.77889153 Eh
Electronic Energy -3996.18442640 Eh
One Electron Energy -6583.99603289 Eh
Two Electron Energy 2587.81160649 Eh
Potential Energy -4465.58593580 Eh
Kinetic Energy 2230.18040093 Eh
Virial Ratio 2.00234292
Dispersion correction -0.014546103 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.50884 -3.71655 0.79229
y 2.03049 -1.67044 0.36005
z -2.46581 0.93428 -1.53152
μ [Debye] 4.47741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.40553487 Eh
Final Single Point Energy -2235.42008097
CPCM Dielectric -0.01729613 Eh
Nuclear Repulsion 1760.77889153 Eh
Dispersion correction -0.014546103 Eh

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