GENERAL INFO

Title: Prothiofos_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394234
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
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 C13 1.722282
Cl2 C18 1.730127
S3 C8 1.828896
S3 P5 2.068961
S4 P5 1.919998
P5 O6 1.634044
P5 O7 1.598002
O6 C11 1.361335
O7 C12 1.446162
C8 C9 1.516116
C8 H20 1.092369
C8 H19 1.090776
C9 H22 1.091683
C9 C10 1.520714
C9 H21 1.091150
C10 H24 1.091396
C10 H25 1.091503
C10 H23 1.090512
C11 C14 1.387304
C11 C13 1.392234
C12 C15 1.507505
C12 H27 1.091555
C12 H26 1.088811
C13 C16 1.385084
C14 C17 1.385161
C14 H28 1.081291
C15 H31 1.089825
C15 H30 1.090959
C15 H29 1.090072
C16 H32 1.081312
C16 C18 1.384239
C17 H33 1.081149
C17 C18 1.384481

Solvation input

CPCM Dielectric -0.01471116Eh

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 -2637.01124395 Eh
Nuclear Repulsion 2122.57184243 Eh
Electronic Energy -4759.58308638 Eh
One Electron Energy -7857.25390420 Eh
Two Electron Energy 3097.67081782 Eh
Potential Energy -5268.01530137 Eh
Kinetic Energy 2631.00405742 Eh
Virial Ratio 2.00228323
Dispersion correction -0.018112043 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.75538 -30.58623 1.16915
y -4.86323 5.41240 0.54917
z 7.40394 -7.29215 0.11179
μ [Debye] 3.29552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.01124395 Eh
Final Single Point Energy -2637.029356
CPCM Dielectric -0.01471116 Eh
Nuclear Repulsion 2122.57184243 Eh
Dispersion correction -0.018112043 Eh

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